 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer03_STD_B3LYPDBJ_def2SVPD.in
 Output=11_L-cysteine_conformer03_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-23641.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     23650.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer03_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:25:30 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer03_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.845083000000     -0.629592000000     -0.368271000000
  S                                                -2.550001000000     -0.095448000000      0.006088000000
  C                                                 0.226047000000      0.230257000000      0.301697000000
  N                                                 0.230514000000      1.644976000000     -0.071029000000
  C                                                 1.626082000000     -0.372622000000      0.070101000000
  O                                                 1.833639000000     -1.553873000000      0.022374000000
  O                                                 2.594384000000      0.543967000000     -0.033960000000
  H                                                 0.080049000000      0.184070000000      1.385128000000
  H                                                -0.754916000000     -0.556797000000     -1.454089000000
  H                                                -0.711209000000     -1.674807000000     -0.104070000000
  H                                                 2.140357000000      1.414613000000      0.015206000000
  H                                                 0.043667000000      1.756367000000     -1.062669000000
  H                                                -0.495184000000      2.149627000000      0.421558000000
  H                                                -2.582802000000     -0.549740000000      1.270248000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:25:30 2021, MaxMem=  5368709120 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.825431   0.000000
     3  C    1.528240   2.810678   0.000000
     4  N    2.533559   3.281202   1.463002   0.000000
     5  C    2.522867   4.185761   1.541816   2.457281   0.000000
     6  O    2.860498   4.619910   2.417745   3.579297   1.200297
     7  O    3.649512   5.184125   2.412488   2.607964   1.337375
     8  H    2.142971   2.982791   1.094199   2.068158   2.104619
     9  H    1.091984   2.359511   2.159752   2.780599   2.833060
    10  H    1.086370   2.426451   2.161565   3.450926   2.681222
    11  H    3.638500   4.927456   2.269220   1.925618   1.860565
    12  H    2.639103   3.361335   2.055181   1.015219   2.884406
    13  H    2.910381   3.071685   2.053904   1.011905   3.314367
    14  H    2.389726   1.343710   3.071827   3.811896   4.380232
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232227   0.000000
     8  H    2.820039   2.909505   0.000000
     9  H    3.142407   3.800823   3.050771   0.000000
    10  H    2.550856   3.981811   2.509825   1.753399   0.000000
    11  H    2.984298   0.983149   2.763294   3.798406   4.205969
    12  H    3.916504   3.005713   2.909493   2.478240   3.641662
    13  H    4.393026   3.511562   2.263355   3.303066   3.866426
    14  H    4.697917   5.449808   2.764498   3.280736   2.580191
                   11         12         13         14
    11  H    0.000000
    12  H    2.382167   0.000000
    13  H    2.766124   1.627250   0.000000
    14  H    5.267072   4.202258   3.516391   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.08D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.845083   -0.629592   -0.368271
      2         16           0       -2.550001   -0.095448    0.006088
      3          6           0        0.226047    0.230257    0.301697
      4          7           0        0.230514    1.644976   -0.071029
      5          6           0        1.626082   -0.372622    0.070101
      6          8           0        1.833639   -1.553873    0.022374
      7          8           0        2.594384    0.543967   -0.033960
      8          1           0        0.080049    0.184070    1.385128
      9          1           0       -0.754916   -0.556797   -1.454089
     10          1           0       -0.711209   -1.674807   -0.104070
     11          1           0        2.140357    1.414613    0.015206
     12          1           0        0.043667    1.756367   -1.062669
     13          1           0       -0.495184    2.149627    0.421558
     14          1           0       -2.582802   -0.549740    1.270248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5284471           1.1655463           0.9618237
 Leave Link  202 at Thu Aug 12 20:25:30 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2313020602 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0223686684 Hartrees.
 Nuclear repulsion after empirical dispersion term =      374.2089333917 Hartrees.
 Leave Link  301 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               4.7 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.31D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               1.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer03_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.639730961681    
 DIIS: error= 3.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.639730961681     IErMin= 1 ErrMin= 3.35D-03
 ErrMax= 3.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-03 BMatP= 8.77D-03
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.239 Goal=   None    Shift=    0.000
 GapD=    0.239 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.11D-03 MaxDP=1.87D-01              OVMax= 2.39D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.11D-03    CP:  1.00D+00
 E= -721.647654820186     Delta-E=       -0.007923858505 Rises=F Damp=F
 DIIS: error= 8.62D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.647654820186     IErMin= 2 ErrMin= 8.62D-04
 ErrMax= 8.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 8.77D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03
 Coeff-Com:  0.617D-01 0.938D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.612D-01 0.939D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=3.96D-04 MaxDP=1.30D-02 DE=-7.92D-03 OVMax= 6.65D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.12D-04    CP:  1.00D+00  1.05D+00
 E= -721.647565196136     Delta-E=        0.000089624050 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -721.647654820186     IErMin= 2 ErrMin= 8.62D-04
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 4.43D-04
 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01
 Coeff-Com: -0.138D-01 0.551D+00 0.463D+00
 Coeff-En:   0.000D+00 0.549D+00 0.451D+00
 Coeff:     -0.310D-02 0.549D+00 0.454D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=4.53D-03 DE= 8.96D-05 OVMax= 4.36D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.67D-05    CP:  1.00D+00  1.05D+00  6.61D-01
 E= -721.648030388443     Delta-E=       -0.000465192307 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.648030388443     IErMin= 4 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 4.43D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com: -0.102D-01 0.277D+00 0.263D+00 0.470D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.102D-01 0.277D+00 0.263D+00 0.471D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=3.48D-05 MaxDP=1.21D-03 DE=-4.65D-04 OVMax= 9.79D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.23D-05    CP:  1.00D+00  1.05D+00  6.56D-01  8.94D-01
 E= -721.648047228241     Delta-E=       -0.000016839798 Rises=F Damp=F
 DIIS: error= 4.57D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.648047228241     IErMin= 5 ErrMin= 4.57D-05
 ErrMax= 4.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 2.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-02 0.914D-01 0.915D-01 0.229D+00 0.592D+00
 Coeff:     -0.404D-02 0.914D-01 0.915D-01 0.229D+00 0.592D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=8.27D-06 MaxDP=3.24D-04 DE=-1.68D-05 OVMax= 5.90D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.81D-06    CP:  1.00D+00  1.05D+00  6.58D-01  9.03D-01  9.27D-01
 E= -721.648047777026     Delta-E=       -0.000000548785 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.648047777026     IErMin= 6 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.564D-03 0.326D-02 0.634D-02 0.538D-01 0.423D+00 0.514D+00
 Coeff:     -0.564D-03 0.326D-02 0.634D-02 0.538D-01 0.423D+00 0.514D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=3.79D-06 MaxDP=1.32D-04 DE=-5.49D-07 OVMax= 2.69D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.13D-06    CP:  1.00D+00  1.05D+00  6.60D-01  9.12D-01  9.55D-01
                    CP:  6.79D-01
 E= -721.648048158884     Delta-E=       -0.000000381859 Rises=F Damp=F
 DIIS: error= 4.91D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.648048158884     IErMin= 7 ErrMin= 4.91D-06
 ErrMax= 4.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 5.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-04-0.319D-02-0.147D-02 0.162D-01 0.200D+00 0.276D+00
 Coeff-Com:  0.513D+00
 Coeff:     -0.868D-04-0.319D-02-0.147D-02 0.162D-01 0.200D+00 0.276D+00
 Coeff:      0.513D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=5.39D-05 DE=-3.82D-07 OVMax= 4.07D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.05D+00  6.61D-01  9.14D-01  9.70D-01
                    CP:  6.56D-01  7.53D-01
 E= -721.648048175555     Delta-E=       -0.000000016670 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.648048175555     IErMin= 8 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-04-0.170D-02-0.126D-02 0.141D-02 0.438D-01 0.632D-01
 Coeff-Com:  0.234D+00 0.661D+00
 Coeff:      0.206D-04-0.170D-02-0.126D-02 0.141D-02 0.438D-01 0.632D-01
 Coeff:      0.234D+00 0.661D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=2.95D-07 MaxDP=1.39D-05 DE=-1.67D-08 OVMax= 7.68D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.05D+00  6.61D-01  9.14D-01  9.68D-01
                    CP:  6.59D-01  7.65D-01  8.40D-01
 E= -721.648048176570     Delta-E=       -0.000000001015 Rises=F Damp=F
 DIIS: error= 5.30D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.648048176570     IErMin= 9 ErrMin= 5.30D-07
 ErrMax= 5.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.576D-03-0.492D-03-0.634D-03 0.525D-02 0.735D-02
 Coeff-Com:  0.661D-01 0.292D+00 0.631D+00
 Coeff:      0.175D-04-0.576D-03-0.492D-03-0.634D-03 0.525D-02 0.735D-02
 Coeff:      0.661D-01 0.292D+00 0.631D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=5.98D-06 DE=-1.02D-09 OVMax= 2.19D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.81D-08    CP:  1.00D+00  1.05D+00  6.61D-01  9.14D-01  9.69D-01
                    CP:  6.61D-01  7.78D-01  8.65D-01  7.62D-01
 E= -721.648048176651     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 7.97D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.648048176651     IErMin=10 ErrMin= 7.97D-08
 ErrMax= 7.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 8.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-05-0.700D-04-0.710D-04-0.329D-03-0.115D-02-0.205D-02
 Coeff-Com:  0.679D-02 0.561D-01 0.230D+00 0.711D+00
 Coeff:      0.384D-05-0.700D-04-0.710D-04-0.329D-03-0.115D-02-0.205D-02
 Coeff:      0.679D-02 0.561D-01 0.230D+00 0.711D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=4.88D-07 DE=-8.12D-11 OVMax= 4.37D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.66D-08    CP:  1.00D+00  1.05D+00  6.61D-01  9.14D-01  9.70D-01
                    CP:  6.60D-01  7.79D-01  8.72D-01  7.77D-01  8.35D-01
 E= -721.648048176653     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.648048176653     IErMin=11 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 3.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-06 0.274D-05-0.135D-05-0.847D-04-0.597D-03-0.979D-03
 Coeff-Com: -0.927D-03 0.318D-02 0.466D-01 0.236D+00 0.716D+00
 Coeff:      0.524D-06 0.274D-05-0.135D-05-0.847D-04-0.597D-03-0.979D-03
 Coeff:     -0.927D-03 0.318D-02 0.466D-01 0.236D+00 0.716D+00
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=5.06D-09 MaxDP=1.53D-07 DE=-1.59D-12 OVMax= 1.31D-07

 SCF Done:  E(RB3LYP) =  -721.648048177     A.U. after   11 cycles
            NFock= 11  Conv=0.51D-08     -V/T= 2.0059
 KE= 7.174120015780D+02 PE=-2.450023060676D+03 EE= 6.367540775292D+02
 Leave Link  502 at Thu Aug 12 20:25:55 2021, MaxMem=  5368709120 cpu:             185.3 elap:              23.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.30098296D+02

 Leave Link  801 at Thu Aug 12 20:25:55 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.83D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 3.40D-01 1.34D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 4.85D-02 3.35D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.65D-03 8.82D-03.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 8.81D-05 1.77D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 2.17D-06 2.28D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 4.15D-08 2.46D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 3.86D-10 2.81D-06.
      8 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 1.93D-12 1.69D-07.
      2 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 7.22D-15 1.61D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.91D-14
 Solved reduced A of dimension    98 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.922947D+02
      2  0.839968D+00  0.778030D+02
      3 -0.218761D+01  0.495956D+00  0.615320D+02
 Isotropic polarizability for W=    0.088559       77.21 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.857973D+02 -0.545275D+01  0.232225D+01
      2   0.520865D+02  0.469468D+01 -0.648036D+01
      3   0.337108D+02  0.758075D+00  0.415811D+01
      4  -0.312974D+01 -0.147942D+02 -0.121316D+01
      5   0.683502D+01 -0.338249D+01 -0.652725D+02
      6   0.100137D+01  0.159553D+01  0.316248D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.102046D+01  0.429986D+01 -0.222252D+01
      2   0.486473D+01 -0.223268D+01 -0.358320D+02
      3   0.506307D+01  0.135028D+02  0.348107D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.216933D+01  0.807589D+01 -0.240441D+01
      2  -0.451277D+01 -0.221453D+01 -0.989833D+02
      3   0.232301D+01  0.668807D+02  0.438387D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.818621D-01 -0.184576D+01 -0.720313D+00
      2  -0.184576D+01  0.169714D+01  0.156947D+01
      3  -0.720313D+00  0.156947D+01  0.489857D+00
 OR G Eigenvalues:    -1.1928    -0.3295     3.7912  Iso=    -0.7563
 Eigenvectors:
   (1)   0.746803   0.614751  -0.253706
   (2)   0.474985  -0.226027   0.850471
   (3)  -0.465484   0.755641   0.460795
 w=    0.088559 a.u., Optical Rotation Beta=     -0.7563 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -316.54 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 7.56D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.68D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.93D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 7.52D-02 4.18D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 8.24D-04 5.19D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 6.40D-06 3.75D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 5.25D-08 2.64D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 1.16D-10 9.87D-07.
     26 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.52D-13 4.46D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   206 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.47D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.47D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.79D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.922947D+02  0.839968D+00 -0.218761D+01
      2   0.839968D+00  0.778030D+02  0.495956D+00
      3  -0.218761D+01  0.495956D+00  0.615320D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.102046D+01  0.429986D+01 -0.222252D+01
      2   0.486473D+01 -0.223268D+01 -0.358320D+02
      3   0.506307D+01  0.135028D+02  0.348107D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.857973D+02 -0.545275D+01  0.232225D+01
      2   0.520865D+02  0.469468D+01 -0.648036D+01
      3   0.337108D+02  0.758075D+00  0.415811D+01
      4  -0.312974D+01 -0.147942D+02 -0.121316D+01
      5   0.683502D+01 -0.338249D+01 -0.652725D+02
      6   0.100137D+01  0.159553D+01  0.316248D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.793929D+01 -0.249256D+01 -0.146213D+01 -0.499494D+01 -0.189091D+01
      2  -0.249256D+01  0.717440D+00  0.547828D+00 -0.189091D+01  0.331150D+01
      3  -0.146213D+01  0.547828D+00  0.135456D+00  0.237463D-01 -0.653395D+00
                 6             7             8             9            10 
      1   0.237463D-01 -0.347311D+01 -0.339536D-02 -0.772534D+00 -0.162525D+02
      2  -0.653395D+00 -0.339536D-02 -0.168743D+01  0.171955D+00  0.217968D+01
      3  -0.367567D+00 -0.772534D+00  0.171955D+00  0.618847D+01  0.312269D+00
                11            12            13            14            15 
      1   0.217968D+01  0.312269D+00  0.476310D+01 -0.303828D+01  0.767683D-01
      2  -0.284434D+01 -0.443915D+00 -0.303828D+01  0.729776D+00 -0.263396D+00
      3  -0.443915D+00 -0.105964D+01  0.767683D-01 -0.263396D+00  0.296291D+01
                16            17            18            19            20 
      1  -0.697790D+00 -0.142609D+00 -0.227870D+01 -0.341252D+01  0.216035D+01
      2  -0.142609D+00 -0.115481D+01  0.270033D+01  0.216035D+01  0.849156D+00
      3  -0.227870D+01  0.270033D+01 -0.712567D+01 -0.191422D-01  0.542418D+00
                21            22            23            24            25 
      1  -0.191422D-01  0.555532D+01 -0.284579D-01 -0.204279D+00  0.206807D+01
      2   0.542418D+00 -0.284579D-01 -0.177081D+01  0.577817D+00  0.121919D+01
      3   0.685017D+00 -0.204279D+00  0.577817D+00  0.772798D+00  0.835150D+00
                26            27            28            29            30 
      1   0.121919D+01  0.835150D+00  0.268446D+01 -0.142333D+01 -0.119362D+01
      2   0.881937D+00  0.289813D+00 -0.142333D+01  0.286485D+01 -0.104149D+00
      3   0.289813D+00 -0.621412D+01 -0.119362D+01 -0.104149D+00  0.143649D+01
                31            32            33            34            35 
      1  -0.193374D+01  0.231797D+01  0.386846D+00 -0.168552D+01  0.115543D+00
      2   0.231797D+01  0.346285D+01 -0.469864D+00  0.115543D+00 -0.217465D+00
      3   0.386846D+00 -0.469864D+00 -0.971188D+00  0.132788D+01 -0.125613D+01
                36            37            38            39            40 
      1   0.132788D+01  0.428953D+01 -0.238379D+01  0.333342D+00 -0.184768D+01
      2  -0.125613D+01 -0.238379D+01 -0.122636D+01 -0.178958D-01 -0.307287D+01
      3   0.445127D+01  0.333342D+00 -0.178958D-01  0.357314D+00 -0.191442D+00
                41            42            43            44            45 
      1  -0.307287D+01 -0.191442D+00  0.517143D+00 -0.421494D+00  0.177972D+00
      2   0.658845D+01  0.155689D+00 -0.421494D+00 -0.528339D+00  0.276374D+00
      3   0.155689D+00  0.594601D+00  0.177972D+00  0.276374D+00  0.360180D+00
                46            47            48            49            50 
      1   0.171462D+01 -0.318274D+01 -0.975476D-01 -0.469601D+01  0.332062D+01
      2  -0.318274D+01  0.250208D+01 -0.821360D-01  0.332062D+01 -0.132030D+02
      3  -0.975476D-01 -0.821360D-01  0.267648D+00  0.825980D-01 -0.151342D+00
                51            52            53            54            55 
      1   0.825980D-01 -0.950121D-01  0.110918D+00  0.113109D+01  0.887758D+01
      2  -0.151342D+00  0.110918D+00 -0.184049D+00 -0.315762D+01  0.207540D+01
      3  -0.245257D+01  0.113109D+01 -0.315762D+01 -0.312559D+00 -0.237123D+00
                56            57            58            59            60 
      1   0.207540D+01 -0.237123D+00 -0.169564D+01  0.405927D+01 -0.140987D+00
      2   0.236867D+01 -0.230554D+00  0.405927D+01 -0.158779D+01 -0.161612D+00
      3  -0.230554D+00  0.933730D+00 -0.140987D+00 -0.161612D+00  0.432881D+00
                61            62            63            64            65 
      1  -0.162339D+01  0.743372D-01  0.199642D+01 -0.256029D+00 -0.520875D+00
      2   0.743372D-01 -0.395463D-01  0.116277D+01 -0.520875D+00 -0.305198D+00
      3   0.199642D+01  0.116277D+01 -0.438136D+00  0.103142D+01 -0.432418D-01
                66            67            68            69            70 
      1   0.103142D+01 -0.140277D+01 -0.163522D+00  0.118925D+00  0.169629D+01
      2  -0.432418D-01 -0.163522D+00  0.485583D+00  0.948599D+00 -0.209675D+00
      3  -0.852970D+00  0.118925D+00  0.948599D+00 -0.286400D+00 -0.320144D+00
                71            72            73            74            75 
      1  -0.209675D+00 -0.320144D+00 -0.512714D+00  0.294587D+00 -0.742301D+00
      2   0.135664D+01 -0.102652D-02  0.294587D+00  0.723055D-01 -0.525647D-01
      3  -0.102652D-02  0.736969D+01 -0.742301D+00 -0.525647D-01  0.461698D+00
                76            77            78            79            80 
      1   0.121267D+01  0.269949D+00 -0.170245D+00 -0.194471D+01 -0.134326D+00
      2   0.269949D+00 -0.451091D+00 -0.986837D+00 -0.134326D+00 -0.104894D+01
      3  -0.170245D+00 -0.986837D+00  0.461237D+00  0.104281D+01 -0.822382D+00
                81            82            83            84            85 
      1   0.104281D+01  0.592200D+00 -0.705580D+00  0.396329D+00 -0.270962D+01
      2  -0.822382D+00 -0.705580D+00 -0.150593D+00 -0.555202D-01  0.111450D+01
      3  -0.809966D+01  0.396329D+00 -0.555202D-01  0.247840D-01  0.100506D+00
                86            87            88            89            90 
      1   0.111450D+01  0.100506D+00  0.169896D+01 -0.349389D+00  0.200994D+00
      2  -0.742816D+01  0.148535D+00 -0.349389D+00  0.112333D+01 -0.947273D+00
      3   0.148535D+00 -0.897668D+00  0.200994D+00 -0.947273D+00 -0.622310D-01
                91            92            93            94            95 
      1  -0.165778D+01  0.195631D+01  0.785204D-01  0.546298D+01  0.896595D-01
      2   0.195631D+01 -0.627934D+00  0.118418D+00  0.896595D-01  0.517948D+01
      3   0.785204D-01  0.118418D+00  0.354190D+00  0.257288D-01 -0.291770D-01
                96            97            98            99           100 
      1   0.257288D-01  0.401933D+00 -0.639930D-01  0.743919D+00  0.218759D+00
      2  -0.291770D-01 -0.639930D-01  0.184766D+00  0.632334D+00  0.614628D+00
      3   0.896438D+00  0.743919D+00  0.632334D+00  0.766243D-01 -0.431584D+00
               101           102           103           104           105 
      1   0.614628D+00 -0.431584D+00  0.563318D+00 -0.154277D+00  0.334145D+00
      2  -0.358725D+00  0.621997D+00 -0.154277D+00  0.144580D+01 -0.892786D+00
      3   0.621997D+00 -0.549794D+00  0.334145D+00 -0.892786D+00  0.935164D+00
               106           107           108           109           110 
      1  -0.142317D+01  0.117698D+00 -0.848308D+00 -0.321966D+01  0.193714D+01
      2   0.117698D+00 -0.246115D+01  0.224142D+01  0.193714D+01 -0.364169D+01
      3  -0.848308D+00  0.224142D+01 -0.622572D+01  0.956842D+00 -0.700900D+00
               111           112           113           114           115 
      1   0.956842D+00  0.271955D+01 -0.219327D+01 -0.601789D+00  0.233515D+01
      2  -0.700900D+00 -0.219327D+01  0.375121D+01  0.762510D+00 -0.865275D+00
      3  -0.103299D+01 -0.601789D+00  0.762510D+00  0.100215D+01 -0.881487D+00
               116           117           118           119           120 
      1  -0.865275D+00 -0.881487D+00 -0.100519D+01 -0.509225D+00  0.107472D+01
      2   0.184023D+01  0.137003D+01 -0.509225D+00 -0.219660D+00 -0.997857D-01
      3   0.137003D+01  0.114704D+01  0.107472D+01 -0.997857D-01 -0.116093D+01
               121           122           123           124           125 
      1  -0.996535D+00 -0.630377D+00  0.159479D+00  0.222516D+01  0.552468D+00
      2  -0.630377D+00 -0.513829D+00  0.101526D+01  0.552468D+00  0.193483D+01
      3   0.159479D+00  0.101526D+01 -0.308279D+01 -0.235506D+01 -0.266060D+01
               126 
      1  -0.235506D+01
      2  -0.266060D+01
      3   0.888482D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.211092D+01 -0.404779D+00  0.743162D+00  0.439116D+00 -0.590175D+01
      2   0.533845D+01 -0.163053D+01  0.148397D-01  0.447118D+00  0.839418D+00
      3  -0.243863D+01  0.665379D+01  0.251155D+01  0.130109D+02  0.534730D+01
                 6             7             8             9            10 
      1  -0.250777D+01 -0.213240D+01  0.263270D+01  0.508625D+01  0.962193D+00
      2   0.307557D+00 -0.103932D+02  0.114217D+01 -0.167564D+01 -0.569778D+01
      3  -0.130471D+01  0.346102D+01 -0.302777D+01  0.220450D+00  0.136274D+02
                11            12            13            14            15 
      1   0.841116D+00 -0.170065D+01  0.293046D+01 -0.627932D-01 -0.900389D+01
      2   0.544213D+00  0.808901D+01 -0.209214D+01  0.760170D-02 -0.773200D+01
      3  -0.133354D+02 -0.168557D+01  0.909815D+01  0.333555D+01 -0.210856D+01
                16            17            18            19            20 
      1  -0.165166D+01  0.642379D+01 -0.389210D+00  0.156688D+01  0.814110D+00
      2  -0.964887D+01 -0.881683D+01  0.223170D+02  0.496051D+01  0.157905D+01
      3   0.556659D+00 -0.490150D+01  0.931459D+01 -0.787482D+01 -0.688969D+01
                21            22            23            24            25 
      1   0.704016D+00  0.784087D+00  0.339580D+00 -0.631609D+00  0.158117D+01
      2   0.354400D+01 -0.604064D+00 -0.268214D+01 -0.328615D+01 -0.282408D+01
      3   0.477139D-01 -0.226226D+01  0.451661D+01  0.188181D+00 -0.123085D+01
                26            27            28            29            30 
      1   0.415473D+01 -0.265789D+00  0.356980D+01 -0.336023D+00 -0.452252D+01
      2  -0.694709D+00 -0.409807D+01 -0.183890D+01 -0.207022D+01  0.493377D+01
      3   0.186679D+01  0.118040D+00  0.950577D+01 -0.988199D+01 -0.194689D+01
                31            32            33            34            35 
      1  -0.256314D+01  0.280842D+01 -0.242626D+01 -0.406118D+01  0.690745D+01
      2  -0.253181D+00  0.135089D+01  0.118461D+01 -0.173372D+01  0.875326D+00
      3  -0.417701D+00 -0.138735D+01  0.754332D+00 -0.586372D+01 -0.403956D+00
                36            37            38            39            40 
      1  -0.951749D+01 -0.141790D+01  0.828842D+00 -0.153869D+00  0.180240D+01
      2   0.335581D+01 -0.431034D+01 -0.513531D+00 -0.644622D+01  0.191596D+01
      3   0.339447D+01  0.987321D+01  0.227880D+01  0.870648D-01 -0.547627D+00
                41            42            43            44            45 
      1  -0.360983D+00  0.977001D+01 -0.517097D+00  0.974043D+01  0.534813D+00
      2   0.195970D+01  0.223504D+01 -0.185765D+02  0.191045D+01  0.356358D+01
      3  -0.131631D+02 -0.113357D+01 -0.494204D+01 -0.209565D+01 -0.115884D+01
                46            47            48            49            50 
      1  -0.220392D+00 -0.149257D+00  0.285793D+01 -0.103269D+00 -0.105822D+01
      2  -0.107621D+00  0.216515D-01  0.537429D+01  0.563490D+00 -0.117415D+01
      3   0.130935D+01 -0.709928D+01  0.211248D-01  0.115231D+02  0.232747D+02
                51            52            53            54            55 
      1  -0.115995D+02  0.700800D+00  0.754660D+00 -0.682249D+00  0.782747D+00
      2  -0.561405D+01  0.303640D+01 -0.585933D+01 -0.118189D+01  0.312002D-01
      3   0.522499D+00  0.245966D+01  0.411713D+00  0.566325D+01  0.369723D+01
                56            57            58            59            60 
      1  -0.286867D+00 -0.278354D+01  0.946834D-01  0.742920D-01 -0.375789D+01
      2   0.380291D+00  0.941498D+01 -0.104639D+01 -0.510811D-01  0.155064D+01
      3  -0.182670D+02 -0.112467D-01 -0.152205D+02  0.106662D+02 -0.322939D+00
                61            62            63            64            65 
      1  -0.179464D+00  0.203866D+01  0.283890D+00 -0.554481D+00 -0.921027D+00
      2   0.638378D+01  0.129460D+01 -0.198297D+01  0.164343D+01  0.274379D+00
      3   0.121320D+01  0.218368D+01 -0.221212D+01  0.870419D-01 -0.396390D+00
                66            67            68            69            70 
      1  -0.212844D+00 -0.424874D+00  0.562761D+00 -0.444935D+00 -0.215679D+00
      2   0.217406D+00  0.136549D+00  0.714721D+00  0.150488D+00 -0.288313D+01
      3  -0.129471D-01  0.200767D+01  0.358209D-01 -0.824534D-01  0.438644D+00
                71            72            73            74            75 
      1   0.249647D+01 -0.114119D+01 -0.732331D+00 -0.721614D+00  0.276185D+00
      2   0.596813D-03  0.302434D+01  0.100863D+01  0.329173D+00  0.123919D+01
      3  -0.470498D+00 -0.655502D+00  0.144623D+00 -0.176070D+01  0.290239D+00
                76            77            78            79            80 
      1  -0.544492D+00 -0.169231D+00 -0.142089D+00  0.562997D+00  0.223003D+01
      2   0.704305D+00  0.122367D+01 -0.356759D+00 -0.490926D+01  0.523281D+00
      3   0.303681D+00 -0.329881D+00 -0.730806D+00  0.155789D+01 -0.306352D+00
                81            82            83            84            85 
      1  -0.580319D+01  0.915718D+00 -0.655410D+00  0.624052D+00 -0.169657D+01
      2   0.773467D+01 -0.146085D+00 -0.100730D+00  0.137291D+01 -0.122008D+01
      3  -0.108820D+01 -0.415324D+01 -0.124400D+01 -0.749575D+00  0.544088D+01
                86            87            88            89            90 
      1   0.474420D+01 -0.280089D+01  0.813043D+00 -0.115523D+01  0.180839D+00
      2   0.869025D+00  0.544757D+00 -0.634417D+00  0.326906D+00  0.116125D+00
      3  -0.742719D+01  0.156439D+00 -0.239468D+01  0.169443D+01 -0.713454D+00
                91            92            93            94            95 
      1  -0.522423D+00 -0.163173D-01 -0.812083D+00 -0.132720D+00 -0.246247D+00
      2  -0.105765D+00  0.478273D+00 -0.118840D+01  0.197896D+00 -0.324191D+00
      3  -0.939462D+01  0.930447D+01 -0.256047D+00  0.139088D+02 -0.191300D+02
                96            97            98            99           100 
      1  -0.114998D+01 -0.115346D+01  0.100883D+01 -0.386112D+00  0.583580D+00
      2   0.261119D+01 -0.162046D+01  0.200458D+01  0.121713D+00 -0.118286D+01
      3   0.727687D+00  0.358248D+00 -0.107163D+01 -0.141580D+00 -0.489389D+00
               101           102           103           104           105 
      1  -0.603605D+00  0.180022D+01 -0.501559D+00  0.186184D+01 -0.250906D+01
      2  -0.268301D+00 -0.252337D+00  0.250582D-01 -0.626476D+00 -0.375029D-01
      3   0.106911D+01 -0.463852D+00  0.204114D+01 -0.334944D+00  0.109607D+01
               106           107           108           109           110 
      1   0.264919D+01 -0.257891D+01  0.133788D+02 -0.285328D+01  0.124495D+01
      2  -0.310131D+01  0.437075D+00 -0.285697D+01  0.244557D+01  0.632771D+00
      3  -0.316730D+01  0.130461D+01 -0.330947D+01 -0.126659D+02  0.195984D+01
               111           112           113           114           115 
      1   0.327167D+01  0.163395D+01 -0.152081D+01 -0.220417D+01  0.293061D+01
      2   0.133921D+00 -0.131880D+00  0.643349D+00 -0.498812D+00 -0.246585D+01
      3   0.235367D+01  0.792903D+01 -0.428998D+01 -0.170163D+01  0.728320D+01
               116           117           118           119           120 
      1  -0.981062D+00 -0.177799D+01  0.308084D-01  0.365878D+00 -0.917279D-01
      2  -0.911540D+00 -0.563370D+00 -0.313219D+01  0.591556D+00  0.431841D+01
      3  -0.164887D+01 -0.169809D+01 -0.164803D+01 -0.129364D+01 -0.433650D+00
               121           122           123           124           125 
      1  -0.624322D+00 -0.131911D+01 -0.135772D+01  0.109314D+01  0.522947D+01
      2   0.135736D+01 -0.275034D+01  0.894101D+01  0.322179D+01  0.734772D+01
      3  -0.666341D+00 -0.693931D+00  0.284530D+01  0.270059D+00  0.646500D+01
               126 
      1   0.747071D+00
      2  -0.267802D+02
      3  -0.773355D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449598D+02  0.779129D+01  0.475981D+01  0.191128D+02  0.159791D+02
      2   0.223295D+02 -0.380522D+01 -0.319689D+01 -0.921588D+01 -0.162625D+02
      3   0.226303D+02 -0.398607D+01 -0.156292D+01 -0.989693D+01  0.283387D+00
      4   0.447524D+01 -0.117705D+02 -0.295152D+01  0.107129D+02 -0.289338D+01
      5   0.426247D+01 -0.278656D+01 -0.605439D+01  0.764444D+00 -0.565457D+00
      6   0.486146D+01  0.230093D+01 -0.329263D+00 -0.291856D+00  0.346304D+01
                 6             7             8             9            10 
      1  -0.172945D+01  0.143326D+02 -0.239941D+01  0.125604D+02  0.996375D+02
      2   0.158522D+01 -0.812167D+01  0.299602D+01  0.236722D+01 -0.499946D+02
      3   0.144226D+00 -0.621091D+01 -0.596609D+00 -0.149276D+02 -0.496430D+02
      4   0.162520D+00  0.114670D+01  0.474080D+01  0.788923D-01 -0.530255D+01
      5   0.100544D+01  0.321743D+01 -0.682232D+00 -0.555357D+01 -0.137434D+01
      6   0.281433D+01  0.616229D+00  0.474617D+00 -0.408250D+01 -0.282308D-01
                11            12            13            14            15 
      1  -0.119025D+02 -0.219585D+01 -0.236165D+02  0.177002D+01 -0.444600D+01
      2   0.792331D+01 -0.236069D+00  0.179744D+02  0.169122D+02  0.729589D+00
      3   0.397920D+01  0.243191D+01  0.564209D+01 -0.186823D+02  0.371641D+01
      4   0.305462D+02  0.327891D+01  0.319404D+02  0.331026D+01  0.302750D+01
      5   0.329420D+01  0.165455D+02  0.170699D-01  0.338374D+01 -0.141434D+02
      6   0.103474D+00  0.116712D+01  0.951827D+00  0.287768D+01  0.106519D+02
                16            17            18            19            20 
      1  -0.241156D+01 -0.260243D+01  0.541405D+01  0.210640D+01  0.367901D+01
      2  -0.292735D+01 -0.296828D+01 -0.804533D+01  0.310513D+01 -0.304443D+01
      3   0.533890D+01  0.557071D+01  0.263128D+01 -0.521153D+01 -0.634579D+00
      4   0.243645D+01  0.642122D+01 -0.134835D+02  0.711391D+01  0.774168D+01
      5   0.256260D+02 -0.127109D+02  0.394446D+02  0.212543D+01  0.168926D-01
      6   0.724550D+00  0.149142D+02  0.102417D+02 -0.165958D+01 -0.153613D+01
                21            22            23            24            25 
      1  -0.799047D+00 -0.116216D+02 -0.373686D+00 -0.160164D+01 -0.109654D+02
      2  -0.114154D+01  0.532022D+01 -0.342159D+01  0.334489D+00  0.399556D+01
      3   0.194059D+01  0.630142D+01  0.379528D+01  0.126715D+01  0.696985D+01
      4   0.473761D+00 -0.751061D+01 -0.108701D+02 -0.874346D+00  0.254090D+01
      5   0.188881D+01  0.115706D+01 -0.154088D+00 -0.377894D+01 -0.369130D+00
      6   0.760034D+00 -0.270182D+01  0.825240D+00 -0.230303D+01 -0.620472D-01
                26            27            28            29            30 
      1   0.165768D+00  0.598671D+01  0.137287D+02 -0.106665D+02  0.121679D+01
      2   0.250557D+01  0.878795D+01 -0.125678D+02  0.146042D+02  0.152013D+01
      3  -0.267133D+01 -0.147747D+02 -0.116090D+01 -0.393773D+01 -0.273692D+01
      4  -0.939819D+00 -0.685261D+00  0.496347D+01 -0.494200D+01 -0.270917D+01
      5   0.467761D-01 -0.119445D+01  0.835550D+00 -0.919042D+00  0.456033D+01
      6   0.157669D+01 -0.202458D+01 -0.560931D+01  0.184078D+01  0.792928D+01
                31            32            33            34            35 
      1  -0.236660D+01 -0.132252D+02  0.629413D+00 -0.129944D+01 -0.177746D+01
      2   0.794771D+01  0.219197D+02 -0.301726D+01  0.309426D+01 -0.238264D+01
      3  -0.558112D+01 -0.869453D+01  0.238784D+01 -0.179482D+01  0.416010D+01
      4   0.182449D+01  0.136648D+02  0.113640D+01 -0.397589D+01  0.112186D+01
      5  -0.871723D+00  0.582227D+00  0.242919D+01  0.400261D+01  0.240510D+01
      6   0.315576D+01 -0.405371D+01  0.158549D+01  0.727774D+01 -0.324806D+01
                36            37            38            39            40 
      1   0.608469D+01 -0.119052D+02 -0.143924D+02 -0.590143D+00  0.220560D+01
      2  -0.245221D+01  0.406036D+01  0.126024D+02 -0.125643D+01  0.448501D+01
      3  -0.363248D+01  0.784480D+01  0.178998D+01  0.184658D+01 -0.669061D+01
      4   0.618090D+01 -0.105720D+02 -0.165517D+02 -0.788292D-01 -0.251891D+02
      5   0.171923D+01 -0.941629D+00  0.243372D+00 -0.841553D+01  0.186709D+01
      6   0.151469D+02  0.835146D+00 -0.839891D-01 -0.161275D+01 -0.113750D+01
                41            42            43            44            45 
      1   0.624010D+01 -0.125057D-01  0.328855D+01  0.390939D+01 -0.451209D+01
      2  -0.183969D+02  0.160216D+00 -0.300184D+01 -0.268133D+01 -0.646077D+01
      3   0.121568D+02 -0.147711D+00 -0.286713D+00 -0.122806D+01  0.109729D+02
      4   0.306121D+02  0.908785D+00 -0.651635D+00  0.361928D+01  0.277992D+01
      5  -0.153274D+00  0.256162D+01  0.320517D+01  0.212776D+01  0.378591D+01
      6   0.172791D+01 -0.135763D+02  0.166299D+00  0.341750D+01 -0.970471D+00
                46            47            48            49            50 
      1   0.123781D+02 -0.575552D+01 -0.235212D+00 -0.128137D+02 -0.233264D+02
      2  -0.210675D+01 -0.280042D+01  0.461240D+00 -0.207854D+01  0.442398D+02
      3  -0.102714D+02  0.855594D+01 -0.226028D+00  0.148922D+02 -0.209134D+02
      4  -0.189412D+02  0.249992D+02  0.570404D-01  0.286593D+02 -0.575770D+02
      5   0.476043D+00 -0.356044D+00  0.839076D+01 -0.179035D+01  0.832507D+00
      6  -0.410247D+00  0.388342D+00 -0.381453D+01  0.126091D+01 -0.147417D+01
                51            52            53            54            55 
      1   0.548523D+00 -0.786322D+00 -0.314749D+00 -0.408256D+01  0.574988D+02
      2  -0.145972D+00  0.106163D+01  0.814641D+00  0.303615D+01 -0.337453D+02
      3  -0.402551D+00 -0.275312D+00 -0.499892D+00  0.104641D+01 -0.237535D+02
      4  -0.107867D+00  0.453366D+00 -0.133690D+01 -0.133945D+02  0.231111D+02
      5  -0.109200D+02  0.984019D+01 -0.135822D+02 -0.113973D+01  0.117536D+00
      6   0.175391D+02 -0.422548D+01  0.140895D+02  0.575070D+00 -0.418176D+00
                56            57            58            59            60 
      1   0.105807D+02  0.850368D-01 -0.623937D+01  0.144406D+02  0.473113D+00
      2  -0.329528D+01  0.219782D+00  0.728445D+01 -0.646258D+01 -0.231931D+00
      3  -0.728546D+01 -0.304819D+00 -0.104507D+01 -0.797804D+01 -0.241182D+00
      4   0.231443D+02 -0.505716D+00  0.214725D+02  0.247128D+01 -0.111607D+01
      5   0.160102D+00  0.171876D+02  0.359897D+00 -0.933692D+00  0.404150D+01
      6  -0.447459D+00  0.473238D+01 -0.812136D+00 -0.107715D+01  0.728856D+01
                61            62            63            64            65 
      1  -0.129185D+01 -0.138315D+01  0.689409D+01 -0.436173D-02 -0.551787D+00
      2   0.125837D+01  0.182218D+00 -0.852756D+01 -0.334240D+01  0.316109D+00
      3   0.334820D-01  0.120093D+01  0.163347D+01  0.334676D+01  0.235678D+00
      4  -0.652264D+00 -0.216598D+01  0.560316D+01 -0.485343D+00  0.119171D+00
      5   0.164743D+02  0.642355D+01 -0.315172D+01 -0.666742D+00  0.816030D-01
      6   0.205063D+01  0.522940D+01 -0.506794D+00  0.646505D+00  0.422079D+00
                66            67            68            69            70 
      1   0.652272D+00 -0.395910D-01 -0.418599D+01  0.266098D+00  0.257711D+01
      2   0.101723D+01 -0.858857D+00  0.804499D+00  0.975842D+00  0.954659D+00
      3  -0.166951D+01  0.898448D+00  0.338149D+01 -0.124194D+01 -0.353177D+01
      4   0.292727D+00  0.226615D+01  0.790124D+00  0.358402D+00 -0.110894D+01
      5   0.442501D+01 -0.462070D+00  0.180387D+00  0.272253D+00  0.390669D+01
      6  -0.556327D+00  0.208081D+00 -0.397926D+00  0.599742D+01 -0.221571D+00
                71            72            73            74            75 
      1  -0.113866D+01 -0.173913D+02  0.351555D+01 -0.628576D+00  0.209664D+01
      2   0.953882D+00 -0.125644D+02 -0.468445D+01  0.110700D+00  0.428701D+00
      3   0.184783D+00  0.299557D+02  0.116890D+01  0.517875D+00 -0.252534D+01
      4   0.884105D+00  0.620534D+00 -0.535394D+00  0.198442D+01  0.158310D+01
      5   0.362549D-01  0.157693D+01 -0.751603D+00  0.104343D+01  0.632746D+01
      6   0.367319D+01  0.273476D+01  0.513617D+00 -0.540418D+00 -0.260605D+00
                76            77            78            79            80 
      1  -0.273627D+01 -0.496388D+01  0.110812D+00  0.626888D+01 -0.243053D+01
      2   0.136623D+01  0.223815D+01  0.105283D+01 -0.108969D+01  0.535839D+00
      3   0.137004D+01  0.272573D+01 -0.116365D+01 -0.517919D+01  0.189469D+01
      4   0.524134D+00  0.338291D+00  0.130391D+01  0.195573D+01  0.812878D+00
      5   0.695466D+00  0.133576D+01 -0.593671D+00  0.188629D+01  0.117169D+01
      6  -0.562507D+00  0.978245D+00  0.547900D+01 -0.103091D+01  0.518714D+01
                81            82            83            84            85 
      1  -0.233581D+02  0.212495D+01  0.202613D+01 -0.677213D+00  0.982705D+01
      2  -0.857801D+01  0.157774D+01 -0.229832D+01  0.102196D+01 -0.875396D+01
      3   0.319361D+02 -0.370270D+01  0.272193D+00 -0.344748D+00 -0.107309D+01
      4  -0.521440D-01 -0.968065D+00  0.632540D+01  0.259185D+00  0.232392D+01
      5   0.107775D+02 -0.123279D+00  0.469324D+00  0.186224D+01 -0.431638D+00
      6   0.929848D+01 -0.539962D+00 -0.184868D+00 -0.517433D+00  0.806600D-01
                86            87            88            89            90 
      1  -0.207984D+02 -0.364801D+00 -0.407612D+01  0.300957D+01 -0.452369D+01
      2   0.290228D+02 -0.113892D+01  0.280657D+01 -0.381319D+01  0.238984D+01
      3  -0.822445D+01  0.150373D+01  0.126955D+01  0.803615D+00  0.213384D+01
      4   0.719333D+01 -0.133748D+00  0.690145D+00 -0.181614D+01  0.513176D+00
      5   0.554402D+00  0.104676D+01  0.113499D+01  0.808749D+00  0.197697D+00
      6   0.670658D+00  0.396864D+01 -0.151002D+01  0.521291D+01 -0.953085D-01
                91            92            93            94            95 
      1  -0.129213D+02  0.534870D+01 -0.159688D+00  0.186720D+02 -0.678711D+01
      2   0.106489D+02 -0.211986D+01  0.345855D+00 -0.970373D+01  0.109088D+02
      3   0.227240D+01 -0.322884D+01 -0.186167D+00 -0.896824D+01 -0.412165D+01
      4   0.367763D+01 -0.672765D+00  0.283166D+00  0.845356D+01  0.218085D+02
      5   0.285930D+00 -0.233011D+00 -0.144177D+01 -0.316793D+00  0.599952D+00
      6   0.725772D-01 -0.440089D-01  0.143740D+01  0.507283D+00  0.374013D+00
                96            97            98            99           100 
      1  -0.111086D+00  0.797849D+00 -0.349082D+00 -0.567017D+00 -0.151219D+01
      2   0.924896D-01 -0.525141D+00  0.357717D+00  0.109404D-01  0.130506D+01
      3   0.185964D-01 -0.272708D+00 -0.863546D-02  0.556077D+00  0.207134D+00
      4  -0.273541D-02  0.309895D+00  0.772302D+00  0.324838D+01 -0.117883D+00
      5   0.472507D+01  0.358680D+01  0.296694D+01  0.376381D+00  0.491311D+00
      6   0.187864D+01  0.207077D+01  0.289310D+01  0.496099D+00 -0.148152D+01
               101           102           103           104           105 
      1   0.221361D+01 -0.213863D+01  0.211362D+00 -0.478201D+01  0.311723D+01
      2  -0.226168D+01  0.128489D+01 -0.386900D+00  0.499834D+01 -0.341313D+01
      3   0.480763D-01  0.853744D+00  0.175538D+00 -0.216331D+00  0.295905D+00
      4   0.279424D+01 -0.234814D+01  0.296157D+01 -0.187606D+01  0.109658D+01
      5  -0.146622D+01  0.222034D+01 -0.155912D+00  0.366785D+00 -0.932979D+00
      6   0.279435D+01 -0.344952D+01  0.175857D+01 -0.426386D+01  0.690696D+01
               106           107           108           109           110 
      1  -0.556113D+00  0.824795D+01 -0.134514D+02 -0.252756D+01  0.994741D+01
      2  -0.399984D+00 -0.568170D+01 -0.529970D+00  0.705425D+01 -0.151373D+02
      3   0.956097D+00 -0.256625D+01  0.139814D+02 -0.452669D+01  0.518985D+01
      4  -0.312174D+01  0.150050D+01 -0.230661D+01 -0.854191D+01  0.106843D+02
      5   0.212265D+01 -0.208258D+00 -0.137694D+00 -0.157154D+01  0.188359D+01
      6  -0.355467D+01  0.108479D+02 -0.234397D+02  0.547924D+01 -0.472279D+01
               111           112           113           114           115 
      1   0.120090D+01  0.585580D+01 -0.967739D+01 -0.224112D+01  0.245001D+01
      2  -0.310998D+01 -0.967443D+01  0.161730D+02  0.414697D+01 -0.357836D+01
      3   0.190909D+01  0.381863D+01 -0.649558D+01 -0.190585D+01  0.112835D+01
      4   0.370868D+01  0.912039D+01 -0.864241D+01 -0.251414D+01  0.469466D+01
      5   0.147470D+01  0.134598D+00 -0.127160D+01 -0.105434D+01  0.168066D+01
      6  -0.561659D+01 -0.394652D+01  0.533676D+01  0.471557D+01 -0.524050D+01
               116           117           118           119           120 
      1  -0.522653D+01 -0.506103D+01  0.589998D+01  0.343034D+01 -0.613248D+01
      2   0.601302D+01  0.371534D+01 -0.516943D+01 -0.135425D+01  0.409954D+01
      3  -0.786492D+00  0.134569D+01 -0.730546D+00 -0.207610D+01  0.203295D+01
      4  -0.358921D+01 -0.443657D+01  0.296297D+01  0.340119D+01 -0.847230D+00
      5  -0.238441D+01 -0.190806D+01 -0.535274D+01 -0.935686D+00  0.125609D+02
      6   0.781537D+01  0.521005D+01 -0.226152D+01 -0.290294D+00  0.130806D+00
               121           122           123           124           125 
      1   0.298909D+01 -0.217855D+01  0.503076D+01 -0.686977D+01  0.195870D+01
      2  -0.258575D+01  0.106375D+01 -0.469155D+00  0.793139D+01  0.283759D+01
      3  -0.403334D+00  0.111480D+01 -0.456161D+01 -0.106162D+01 -0.479629D+01
      4   0.473515D+01  0.251017D+01 -0.543280D+01 -0.471736D+01 -0.100249D+02
      5  -0.967143D+00 -0.475765D+01  0.153415D+02  0.159802D+02  0.144212D+02
      6  -0.658355D+00 -0.449077D+01  0.858570D+01  0.377896D+01  0.571960D+01
               126 
      1  -0.501407D+01
      2  -0.141705D+02
      3   0.191846D+02
      4   0.153337D+02
      5  -0.469806D+02
      6  -0.120878D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:            1868.3 elap:             234.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.87246 -19.18945 -19.13651 -14.36069 -10.32733
 Alpha  occ. eigenvalues --  -10.26001 -10.23984  -7.96218  -5.93165  -5.92805
 Alpha  occ. eigenvalues --   -5.92159  -1.10399  -1.02327  -0.92823  -0.80991
 Alpha  occ. eigenvalues --   -0.73134  -0.64694  -0.61105  -0.56612  -0.52131
 Alpha  occ. eigenvalues --   -0.49892  -0.47091  -0.46498  -0.44289  -0.42735
 Alpha  occ. eigenvalues --   -0.40774  -0.38681  -0.35086  -0.33231  -0.31569
 Alpha  occ. eigenvalues --   -0.28418  -0.26245
 Alpha virt. eigenvalues --   -0.02721  -0.00510   0.00402   0.00860   0.02570
 Alpha virt. eigenvalues --    0.03517   0.05582   0.06238   0.06810   0.07460
 Alpha virt. eigenvalues --    0.08499   0.08937   0.11311   0.11494   0.12106
 Alpha virt. eigenvalues --    0.12880   0.13648   0.14738   0.15061   0.15819
 Alpha virt. eigenvalues --    0.16553   0.17679   0.18388   0.19296   0.20115
 Alpha virt. eigenvalues --    0.21756   0.21996   0.23573   0.24386   0.24849
 Alpha virt. eigenvalues --    0.26431   0.26540   0.27470   0.28572   0.29724
 Alpha virt. eigenvalues --    0.30604   0.31677   0.31873   0.32264   0.33434
 Alpha virt. eigenvalues --    0.33916   0.34925   0.35697   0.36626   0.36822
 Alpha virt. eigenvalues --    0.37411   0.38282   0.39114   0.39809   0.40325
 Alpha virt. eigenvalues --    0.42586   0.43196   0.43829   0.44345   0.44593
 Alpha virt. eigenvalues --    0.45956   0.46263   0.46675   0.47953   0.48880
 Alpha virt. eigenvalues --    0.49959   0.50190   0.51427   0.52384   0.52952
 Alpha virt. eigenvalues --    0.54218   0.55088   0.56455   0.58085   0.60004
 Alpha virt. eigenvalues --    0.60333   0.62825   0.63899   0.63999   0.64725
 Alpha virt. eigenvalues --    0.66912   0.68619   0.69360   0.71384   0.71832
 Alpha virt. eigenvalues --    0.73138   0.73645   0.75408   0.77516   0.79105
 Alpha virt. eigenvalues --    0.82741   0.83255   0.84620   0.85410   0.88075
 Alpha virt. eigenvalues --    0.89286   0.91393   0.92720   0.95071   0.96171
 Alpha virt. eigenvalues --    0.99424   1.00215   1.00762   1.03456   1.04993
 Alpha virt. eigenvalues --    1.08010   1.08766   1.10110   1.12404   1.12711
 Alpha virt. eigenvalues --    1.16697   1.19387   1.21418   1.22334   1.26333
 Alpha virt. eigenvalues --    1.29335   1.32483   1.36156   1.38070   1.39272
 Alpha virt. eigenvalues --    1.45335   1.47327   1.50340   1.53779   1.56292
 Alpha virt. eigenvalues --    1.57958   1.64443   1.64806   1.68326   1.70498
 Alpha virt. eigenvalues --    1.72040   1.74470   1.77701   1.78799   1.82174
 Alpha virt. eigenvalues --    1.83124   1.84754   1.87830   1.90268   1.91614
 Alpha virt. eigenvalues --    1.93602   1.96448   1.96948   1.99445   2.01770
 Alpha virt. eigenvalues --    2.06167   2.07046   2.12636   2.13419   2.14890
 Alpha virt. eigenvalues --    2.17305   2.19369   2.23275   2.26680   2.28149
 Alpha virt. eigenvalues --    2.31145   2.34099   2.38521   2.42819   2.46417
 Alpha virt. eigenvalues --    2.52927   2.56769   2.59451   2.72733   2.81841
 Alpha virt. eigenvalues --    2.85297   2.87007   2.89327   2.93791   2.97592
 Alpha virt. eigenvalues --    3.02658   3.05354   3.07620   3.12525   3.16821
 Alpha virt. eigenvalues --    3.25590   3.36513   3.44460   3.53353   3.61672
 Alpha virt. eigenvalues --    3.81482   3.94107
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.654161   0.296044   0.136866   0.013843  -0.074361  -0.018334
     2  S    0.296044  15.820472  -0.233020  -0.012164   0.038151   0.003008
     3  C    0.136866  -0.233020   6.062929   0.003445  -0.448064   0.030411
     4  N    0.013843  -0.012164   0.003445   7.281987  -0.177870   0.018591
     5  C   -0.074361   0.038151  -0.448064  -0.177870   5.663427   0.146617
     6  O   -0.018334   0.003008   0.030411   0.018591   0.146617   8.301488
     7  O    0.000220   0.002902   0.001126   0.019465   0.024798   0.043350
     8  H    0.047237  -0.005524   0.212226   0.022781   0.002365  -0.010619
     9  H    0.274759  -0.053356   0.050018  -0.015942   0.052250  -0.001683
    10  H    0.370337   0.003585   0.025340   0.001917  -0.037581   0.003593
    11  H    0.001444   0.000240  -0.020075  -0.061347   0.125936  -0.022596
    12  H   -0.040612   0.022715   0.019360   0.154929   0.059308  -0.009377
    13  H   -0.008058   0.015136   0.128385  -0.052237   0.027838  -0.001351
    14  H   -0.002222   0.331753  -0.006974  -0.001648   0.006301   0.000135
               7          8          9         10         11         12
     1  C    0.000220   0.047237   0.274759   0.370337   0.001444  -0.040612
     2  S    0.002902  -0.005524  -0.053356   0.003585   0.000240   0.022715
     3  C    0.001126   0.212226   0.050018   0.025340  -0.020075   0.019360
     4  N    0.019465   0.022781  -0.015942   0.001917  -0.061347   0.154929
     5  C    0.024798   0.002365   0.052250  -0.037581   0.125936   0.059308
     6  O    0.043350  -0.010619  -0.001683   0.003593  -0.022596  -0.009377
     7  O    8.080530  -0.002952  -0.011856   0.007290   0.207691  -0.011310
     8  H   -0.002952   0.867632   0.017248   0.011286  -0.008593   0.011319
     9  H   -0.011856   0.017248   0.705307   0.009958   0.004840   0.003744
    10  H    0.007290   0.011286   0.009958   0.718323  -0.000932   0.004747
    11  H    0.207691  -0.008593   0.004840  -0.000932   0.533539  -0.027873
    12  H   -0.011310   0.011319   0.003744   0.004747  -0.027873   0.827896
    13  H   -0.002201  -0.024206   0.003600  -0.000911   0.015883  -0.096356
    14  H   -0.000463  -0.002108   0.005663  -0.009301   0.000201  -0.000636
              13         14
     1  C   -0.008058  -0.002222
     2  S    0.015136   0.331753
     3  C    0.128385  -0.006974
     4  N   -0.052237  -0.001648
     5  C    0.027838   0.006301
     6  O   -0.001351   0.000135
     7  O   -0.002201  -0.000463
     8  H   -0.024206  -0.002108
     9  H    0.003600   0.005663
    10  H   -0.000911  -0.009301
    11  H    0.015883   0.000201
    12  H   -0.096356  -0.000636
    13  H    0.949528   0.002455
    14  H    0.002455   0.472908
 Mulliken charges:
               1
     1  C    0.348677
     2  S   -0.229941
     3  C    0.038028
     4  N   -0.195750
     5  C    0.590884
     6  O   -0.483232
     7  O   -0.358591
     8  H   -0.138092
     9  H   -0.044551
    10  H   -0.107652
    11  H    0.251642
    12  H    0.082145
    13  H    0.042495
    14  H    0.203937
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.196474
     2  S   -0.026003
     3  C   -0.100064
     4  N   -0.071111
     5  C    0.590884
     6  O   -0.483232
     7  O   -0.106949
 Electronic spatial extent (au):  <R**2>=           1134.0955
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.6525    Y=              2.8273    Z=              0.4036  Tot=              3.8977
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.5122   YY=            -52.1106   ZZ=            -45.3983
   XY=              4.6675   XZ=             -1.8866   YZ=             -1.4434
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.8385   YY=              1.5631   ZZ=              8.2754
   XY=              4.6675   XZ=             -1.8866   YZ=             -1.4434
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -2.6497  YYY=             14.2985  ZZZ=             -0.4394  XYY=             -3.6999
  XXY=             10.9962  XXZ=              8.9016  XZZ=              0.6874  YZZ=              1.7315
  YYZ=             -1.0274  XYZ=              1.7552
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1184.1642 YYYY=           -311.0992 ZZZZ=            -80.6691 XXXY=             10.8917
 XXXZ=            -23.6881 YYYX=             11.2753 YYYZ=             -3.2195 ZZZX=             -3.1890
 ZZZY=             -4.7861 XXYY=           -248.7432 XXZZ=           -185.0136 YYZZ=            -62.1268
 XXYZ=             -6.7446 YYXZ=             -3.0462 ZZXY=              0.3645
 N-N= 3.742089333917D+02 E-N=-2.450023059967D+03  KE= 7.174120015780D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.03347218D+00 1.11948957D+00 1.69205143D-01
 Polarizability= 8.30750922D+01-4.34967656D-01 6.79882038D+01
                -2.54365063D+00-4.49004461D-01 5.49928389D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        1.0937    1.0938        0.4200    0.4200
 2     -1.0937   -1.0938       -0.2480   -0.2480       -7.2468   -7.2459
 3     -0.4200   -0.4200       15.3831   15.3814        0.2484    0.2480
 4      0.2480    0.2480        0.0000    0.0000       -0.4197   -0.4200
 5     -8.1363   -8.1355        0.4197    0.4200        1.0942    1.0938
 6     -0.2484   -0.2480       -1.0942   -1.0938       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -3.2814   -3.2814        1.2600    1.2600
 2      0.7439    0.7439        0.0000    0.0000        1.2600    1.2600
 3      0.7439    0.7439       -3.2814   -3.2814       -0.0000    0.0000
 4     -3.2814   -3.2814       -0.7439   -0.7439      -21.7376  -21.7376
 5     -1.2600   -1.2600       46.1441   46.1441        0.7439    0.7439
 6    -24.4065  -24.4065        1.2600    1.2600        3.2814    3.2814
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0036    0.0000       -4.3587   -4.3752       -1.7986   -1.6799
 2      4.3647    4.3752        0.9933    0.9919       29.0783   28.9834
 3      1.6508    1.6799      -61.5148  -61.5255       -0.9670   -0.9919
 4     -1.0112   -0.9919        0.0079    0.0000        1.6794    1.6799
 5     32.5076   32.5420       -1.6926   -1.6799       -4.4062   -4.3752
 6      1.0093    0.9919        4.3626    4.3752       -0.0024    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0134    0.0000        2.8646    2.8406       -9.1907   -9.1646
 2     -2.8733   -2.8406      -22.4538  -22.3292        6.5226    6.5063
 3      9.1175    9.1646        4.8890    4.9212       22.3830   22.3292
 4     22.3138   22.3292       -0.0723    0.0000        9.2276    9.1646
 5    -11.3782  -11.4275       -8.8984   -9.1646        2.8211    2.8406
 6    -22.3165  -22.3292       -2.8018   -2.8406       -0.0440    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     18.4032   18.3757        6.2443    6.2922        5.2946    5.2395
 2     50.5001   50.4783        6.1129    6.2108        5.3762    5.2395
 3     50.5166   50.4783        6.1734    6.2922        8.9447    8.8026
 4      0.0497    0.0814      -32.1572  -32.1026        0.1051    0.0904
 5      3.5333    3.5631       13.0882   13.1064       32.2365   32.1026
 6    -13.1262  -13.1968       -3.1551   -3.5631       -0.0060   -0.0814
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.0780   -2.7920    0.0030    0.0036    0.0039    2.4853
 Low frequencies ---   65.7931   92.6053  174.4698
 Diagonal vibrational polarizability:
       31.0331761      29.6485797      29.4927433
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     65.7910                92.6051               174.4698
 Red. masses --      4.9470                 3.0491                 5.6630
 Frc consts  --      0.0126                 0.0154                 0.1016
 IR Inten    --      1.5462                 6.9247                15.7399
 RamAct Fr= 1--      0.3795                 0.4506                 0.3767
  Dep-P Fr= 1--      0.7491                 0.7335                 0.7074
  Dep-U Fr= 1--      0.8566                 0.8463                 0.8286
 Alpha2 Fr= 1--      0.0000                 0.0001                 0.0003
 Beta2  Fr= 1--      0.0542                 0.0636                 0.0520
 AlphaG Fr= 1--      0.0003                -0.0003                -0.0008
 Gamma2 Fr= 1--      0.3494                 0.8443                 0.1101
 Delta2 Fr= 1--      0.1742                 0.3193                -0.0244
 Raman1 Fr= 1--       1.518                  1.803                  1.507
 ROA1   Fr= 1--      39.120                 91.266                  9.793
 CID1   Fr= 1--      25.773                 50.633                  6.499
 Raman2 Fr= 1--       0.650                  0.763                  0.624
 ROA2   Fr= 1--       6.993                 17.708                  2.839
 CID2   Fr= 1--      10.758                 23.218                  4.547
 Raman3 Fr= 1--       1.300                  1.525                  1.249
 ROA3   Fr= 1--      39.120                 91.266                  9.793
 CID3   Fr= 1--      30.089                 59.830                  7.843
 RC180  Fr= 1--       0.713                  0.693                  0.657
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.03     0.00  -0.15   0.22    -0.08  -0.07  -0.22
     2  16    -0.01   0.00   0.08     0.01   0.09  -0.09     0.04   0.17   0.09
     3   6    -0.01   0.02  -0.10     0.01  -0.07   0.10    -0.04  -0.20  -0.13
     4   7     0.01  -0.02  -0.24    -0.08  -0.08   0.05    -0.13  -0.17  -0.02
     5   6    -0.00   0.01  -0.01     0.02   0.00  -0.02     0.05  -0.04  -0.01
     6   8    -0.02   0.02  -0.23     0.08   0.02  -0.11     0.24  -0.01   0.12
     7   8     0.05   0.01   0.36    -0.03   0.06  -0.04    -0.09   0.11   0.05
     8   1     0.00   0.16  -0.09     0.10  -0.03   0.12    -0.10  -0.29  -0.14
     9   1    -0.09  -0.16   0.02     0.11  -0.42   0.21    -0.17   0.11  -0.22
    10   1    -0.03  -0.02   0.13    -0.11  -0.10   0.48    -0.20  -0.13  -0.39
    11   1     0.06   0.02   0.33    -0.07   0.03   0.02    -0.25   0.04   0.00
    12   1     0.30  -0.14  -0.31    -0.08  -0.14   0.04    -0.12  -0.11  -0.02
    13   1    -0.18  -0.03  -0.51    -0.14  -0.13   0.01    -0.18  -0.27   0.00
    14   1     0.06   0.11   0.12    -0.14   0.50   0.05     0.05  -0.28  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    211.3663               264.3713               295.8078
 Red. masses --      1.0950                 6.8719                 1.1817
 Frc consts  --      0.0288                 0.2830                 0.0609
 IR Inten    --     14.5999                 9.3388                20.6995
 RamAct Fr= 1--      0.9969                 3.0944                 0.7434
  Dep-P Fr= 1--      0.4736                 0.2290                 0.3166
  Dep-U Fr= 1--      0.6428                 0.3726                 0.4810
 Alpha2 Fr= 1--      0.0055                 0.0389                 0.0072
 Beta2  Fr= 1--      0.1068                 0.1922                 0.0596
 AlphaG Fr= 1--      0.0066                -0.0033                -0.0098
 Gamma2 Fr= 1--     -0.6992                -0.1925                -0.4962
 Delta2 Fr= 1--      0.0956                 0.0418                -0.1606
 Raman1 Fr= 1--       3.987                 12.377                  2.974
 ROA1   Fr= 1--     -64.059                -17.138                -52.780
 CID1   Fr= 1--     -16.065                 -1.385                -17.750
 Raman2 Fr= 1--       1.282                  2.306                  0.715
 ROA2   Fr= 1--     -17.545                 -4.953                -10.625
 CID2   Fr= 1--     -13.690                 -2.148                -14.857
 Raman3 Fr= 1--       2.563                  4.612                  1.430
 ROA3   Fr= 1--     -64.059                -17.138                -52.780
 CID3   Fr= 1--     -24.993                 -3.716                -36.902
 RC180  Fr= 1--       0.286                 -0.255                 -0.038
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.05     0.14  -0.09  -0.07    -0.01   0.02  -0.01
     2  16     0.00  -0.02   0.00     0.30   0.04   0.02    -0.03  -0.01   0.00
     3   6    -0.01  -0.01  -0.03    -0.06   0.02   0.02    -0.00  -0.01   0.03
     4   7    -0.00   0.01   0.02    -0.25   0.01   0.03     0.04  -0.01   0.06
     5   6    -0.01  -0.01  -0.01    -0.14   0.05   0.03    -0.00   0.00   0.02
     6   8     0.00  -0.01   0.02    -0.30   0.02  -0.00     0.02   0.01   0.01
     7   8    -0.01   0.00   0.01    -0.06  -0.05  -0.03    -0.00   0.01  -0.06
     8   1    -0.02  -0.05  -0.04    -0.14  -0.01   0.01    -0.03  -0.02   0.03
     9   1    -0.05   0.05  -0.06     0.20  -0.08  -0.06    -0.02   0.07  -0.01
    10   1     0.03  -0.00  -0.09     0.16  -0.08  -0.05    -0.02   0.00  -0.06
    11   1    -0.02  -0.00   0.00     0.07  -0.00   0.09     0.06   0.02   0.17
    12   1    -0.06   0.05   0.04     0.06  -0.05  -0.04     0.71  -0.06  -0.08
    13   1     0.03   0.00   0.08    -0.59  -0.20  -0.24    -0.43  -0.16  -0.46
    14   1     0.41   0.83   0.32     0.30  -0.14  -0.05     0.02   0.08   0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --    349.7414               423.0823               519.6032
 Red. masses --      4.1262                 2.3872                 6.3129
 Frc consts  --      0.2974                 0.2518                 1.0042
 IR Inten    --     12.6644                 3.7230                 1.4243
 RamAct Fr= 1--      2.8580                 0.4103                 2.4459
  Dep-P Fr= 1--      0.1741                 0.7500                 0.7471
  Dep-U Fr= 1--      0.2966                 0.8571                 0.8553
 Alpha2 Fr= 1--      0.0415                 0.0000                 0.0001
 Beta2  Fr= 1--      0.1413                 0.0586                 0.3486
 AlphaG Fr= 1--      0.0100                -0.0001                 0.0031
 Gamma2 Fr= 1--     -0.0999                -0.5882                 0.9522
 Delta2 Fr= 1--     -0.1540                -0.1442                 0.3058
 Raman1 Fr= 1--      11.432                  1.641                  9.784
 ROA1   Fr= 1--     -14.516                -61.082                101.196
 CID1   Fr= 1--      -1.270                -37.214                 10.343
 Raman2 Fr= 1--       1.695                  0.703                  4.184
 ROA2   Fr= 1--      -1.165                -12.963                 20.406
 CID2   Fr= 1--      -0.687                -18.429                  4.877
 Raman3 Fr= 1--       3.391                  1.407                  8.368
 ROA3   Fr= 1--     -14.516                -61.082                101.196
 CID3   Fr= 1--      -4.281                -43.417                 12.094
 RC180  Fr= 1--      -0.407                  0.714                  0.711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.04  -0.01     0.04   0.15   0.00     0.03   0.16   0.11
     2  16    -0.07   0.01   0.00    -0.02  -0.00  -0.01     0.06  -0.02  -0.01
     3   6     0.04   0.04  -0.13     0.01   0.00   0.19    -0.02   0.16  -0.07
     4   7    -0.25   0.07   0.07    -0.13  -0.08  -0.10    -0.15   0.27   0.00
     5   6     0.09   0.04  -0.08     0.04  -0.02   0.10    -0.04  -0.22  -0.07
     6   8     0.01   0.03   0.07     0.05  -0.01  -0.06     0.28  -0.19  -0.01
     7   8     0.29  -0.12   0.01     0.05  -0.04  -0.02    -0.21  -0.12   0.04
     8   1     0.14  -0.08  -0.11    -0.01   0.09   0.19     0.09   0.24  -0.05
     9   1    -0.11  -0.17  -0.02     0.10   0.58   0.03     0.03  -0.02   0.10
    10   1    -0.06  -0.01   0.11     0.03   0.04  -0.41     0.14   0.21   0.25
    11   1     0.56  -0.02   0.03     0.09  -0.02  -0.10    -0.23  -0.14   0.13
    12   1    -0.17   0.18   0.07    -0.32  -0.38  -0.10     0.03   0.34  -0.03
    13   1    -0.48  -0.24   0.06    -0.12  -0.03  -0.13    -0.43  -0.01  -0.10
    14   1    -0.10   0.01   0.00     0.05   0.11   0.03    -0.03  -0.04  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    595.4732               685.2120               764.8085
 Red. masses --      3.5593                 4.3162                 3.1438
 Frc consts  --      0.7436                 1.1940                 1.0835
 IR Inten    --      9.0443                 9.4853                 5.0737
 RamAct Fr= 1--      1.3189                11.0062                 1.9718
  Dep-P Fr= 1--      0.2171                 0.1930                 0.1631
  Dep-U Fr= 1--      0.3567                 0.3236                 0.2804
 Alpha2 Fr= 1--      0.0171                 0.1523                 0.0295
 Beta2  Fr= 1--      0.0784                 0.5936                 0.0922
 AlphaG Fr= 1--      0.0083                 0.0114                -0.0013
 Gamma2 Fr= 1--      0.7683                 0.0412                -0.5522
 Delta2 Fr= 1--      0.2793                 0.0525                 0.0019
 Raman1 Fr= 1--       5.275                 44.025                  7.887
 ROA1   Fr= 1--      82.691                  5.633                -52.946
 CID1   Fr= 1--      15.675                  0.128                 -6.713
 Raman2 Fr= 1--       0.941                  7.123                  1.106
 ROA2   Fr= 1--      16.203                  0.568                -13.267
 CID2   Fr= 1--      17.222                  0.080                -11.997
 Raman3 Fr= 1--       1.882                 14.246                  2.212
 ROA3   Fr= 1--      82.691                  5.633                -52.946
 CID3   Fr= 1--      43.944                  0.395                -23.938
 RC180  Fr= 1--      -0.287                 -0.353                 -0.439
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13  -0.11     0.27  -0.08  -0.14     0.18   0.04  -0.05
     2  16     0.01   0.01   0.01    -0.14   0.04   0.03    -0.06   0.02   0.01
     3   6    -0.20   0.05   0.06     0.13   0.02  -0.01     0.01   0.00   0.04
     4   7     0.02   0.07  -0.01    -0.04   0.08  -0.01     0.03  -0.08   0.01
     5   6    -0.06   0.03   0.23     0.14  -0.07   0.19    -0.16   0.07  -0.17
     6   8     0.14   0.08  -0.09    -0.08  -0.13  -0.06     0.07   0.13   0.04
     7   8     0.05  -0.13  -0.07    -0.03   0.10  -0.04    -0.07  -0.14   0.05
     8   1    -0.58   0.12   0.00    -0.14   0.06  -0.05     0.16  -0.11   0.06
     9   1     0.01  -0.32  -0.11     0.39  -0.42  -0.15     0.46  -0.24  -0.04
    10   1    -0.05  -0.08   0.12     0.13   0.01   0.27     0.08   0.12   0.28
    11   1     0.29  -0.03   0.01    -0.27  -0.01   0.04     0.19  -0.01  -0.11
    12   1     0.04   0.13  -0.00    -0.13   0.05   0.00    -0.07  -0.24   0.01
    13   1     0.24   0.32   0.05    -0.19  -0.15   0.01    -0.00  -0.07  -0.04
    14   1     0.19  -0.06  -0.01     0.36  -0.11  -0.01     0.52  -0.17  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    790.9931               846.4274               854.4940
 Red. masses --      1.7628                 1.2455                 2.5915
 Frc consts  --      0.6498                 0.5258                 1.1149
 IR Inten    --      4.1367               104.4655                19.2368
 RamAct Fr= 1--      6.3365                 1.3387                 9.8455
  Dep-P Fr= 1--      0.1087                 0.5614                 0.1075
  Dep-U Fr= 1--      0.1962                 0.7191                 0.1941
 Alpha2 Fr= 1--      0.1086                 0.0048                 0.1693
 Beta2  Fr= 1--      0.2072                 0.1604                 0.3184
 AlphaG Fr= 1--     -0.0283                -0.0283                 0.0075
 Gamma2 Fr= 1--      0.1491                -0.9042                -0.9400
 Delta2 Fr= 1--     -0.3893                -0.3516                 0.0356
 Raman1 Fr= 1--      25.346                  5.355                 39.382
 ROA1   Fr= 1--       1.857                -98.051                -89.107
 CID1   Fr= 1--       0.073                -18.310                 -2.263
 Raman2 Fr= 1--       2.486                  1.925                  3.821
 ROA2   Fr= 1--       6.693                -18.887                -22.846
 CID2   Fr= 1--       2.692                 -9.810                 -5.978
 Raman3 Fr= 1--       4.972                  3.851                  7.643
 ROA3   Fr= 1--       1.857                -98.051                -89.107
 CID3   Fr= 1--       0.374                -25.463                -11.659
 RC180  Fr= 1--      -0.608                  0.438                 -0.612
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.17  -0.01     0.04   0.05   0.02    -0.01   0.11   0.02
     2  16     0.03  -0.02  -0.01    -0.00  -0.00   0.00     0.01  -0.02  -0.00
     3   6    -0.03  -0.00  -0.00     0.01   0.01  -0.05     0.14  -0.04  -0.15
     4   7    -0.02  -0.07   0.01    -0.03  -0.08  -0.03     0.06  -0.04   0.01
     5   6     0.05  -0.02   0.02    -0.01   0.01   0.02    -0.05   0.05   0.21
     6   8    -0.02  -0.04  -0.01     0.00   0.01   0.01     0.01   0.09  -0.05
     7   8     0.05   0.05  -0.01    -0.01  -0.01  -0.05    -0.08  -0.08  -0.01
     8   1    -0.09  -0.05  -0.01    -0.02   0.04  -0.05     0.00  -0.05  -0.16
     9   1     0.09  -0.37  -0.02     0.01   0.02   0.02    -0.23  -0.09  -0.01
    10   1    -0.33   0.27   0.46     0.06   0.06   0.05    -0.01   0.14   0.14
    11   1    -0.05   0.01  -0.04     0.11  -0.00   0.93     0.10   0.01  -0.27
    12   1     0.00  -0.10   0.01     0.02   0.13  -0.00    -0.29  -0.04   0.07
    13   1     0.00  -0.02  -0.01     0.20   0.03   0.17    -0.30  -0.59   0.08
    14   1     0.57  -0.20  -0.07    -0.06   0.03   0.01    -0.32   0.10   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --    893.1814               964.1480              1057.8680
 Red. masses --      1.7083                 1.4025                 1.8740
 Frc consts  --      0.8030                 0.7682                 1.2356
 IR Inten    --     95.5567                47.3243                55.1036
 RamAct Fr= 1--      3.0677                 3.2405                 0.7568
  Dep-P Fr= 1--      0.7070                 0.4030                 0.5231
  Dep-U Fr= 1--      0.8284                 0.5744                 0.6869
 Alpha2 Fr= 1--      0.0023                 0.0237                 0.0033
 Beta2  Fr= 1--      0.4235                 0.3102                 0.0866
 AlphaG Fr= 1--     -0.0135                -0.0316                 0.0174
 Gamma2 Fr= 1--      0.3837                 0.3171                -0.5724
 Delta2 Fr= 1--      0.2966                 0.5774                -0.3513
 Raman1 Fr= 1--      12.271                 12.962                  3.027
 ROA1   Fr= 1--      46.330                 48.922                -66.188
 CID1   Fr= 1--       3.776                  3.774                -21.865
 Raman2 Fr= 1--       5.082                  3.723                  1.040
 ROA2   Fr= 1--       6.837                  2.993                -10.926
 CID2   Fr= 1--       1.345                  0.804                -10.509
 Raman3 Fr= 1--      10.165                  7.446                  2.079
 ROA3   Fr= 1--      46.330                 48.922                -66.188
 CID3   Fr= 1--       4.558                  6.570                -31.832
 RC180  Fr= 1--       0.657                  0.149                  0.374
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.07  -0.02    -0.06  -0.06   0.07    -0.04   0.02  -0.13
     2  16     0.00  -0.00  -0.01    -0.01   0.01  -0.02     0.01  -0.02   0.01
     3   6     0.06  -0.05   0.08     0.10  -0.01  -0.03     0.16   0.00   0.09
     4   7     0.09   0.14  -0.03    -0.05  -0.01  -0.02    -0.08   0.03  -0.01
     5   6    -0.02   0.00  -0.03    -0.00   0.02   0.06     0.05   0.03  -0.00
     6   8    -0.00   0.01   0.02    -0.00   0.03  -0.01    -0.01   0.04   0.00
     7   8    -0.02  -0.00  -0.02    -0.04  -0.03   0.00    -0.06  -0.06   0.01
     8   1     0.12  -0.03   0.09     0.31   0.20   0.01     0.22  -0.23   0.08
     9   1     0.01  -0.01  -0.01     0.09   0.23   0.10    -0.08  -0.31  -0.15
    10   1    -0.25  -0.11  -0.10    -0.22  -0.15  -0.22    -0.40   0.04   0.13
    11   1     0.11   0.03   0.50    -0.01  -0.02  -0.12    -0.07  -0.06   0.04
    12   1    -0.50  -0.29   0.01     0.28   0.38  -0.02     0.22  -0.10  -0.06
    13   1    -0.26  -0.26  -0.08     0.12   0.06   0.14     0.21   0.47  -0.07
    14   1     0.28  -0.11  -0.04     0.56  -0.19  -0.08    -0.39   0.15   0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1126.3624              1149.3501              1211.1985
 Red. masses --      3.5170                 1.2127                 2.3076
 Frc consts  --      2.6289                 0.9438                 1.9945
 IR Inten    --      7.4557                10.2398                17.8265
 RamAct Fr= 1--      1.6760                 5.5524                 4.9912
  Dep-P Fr= 1--      0.7498                 0.5946                 0.2868
  Dep-U Fr= 1--      0.8570                 0.7457                 0.4458
 Alpha2 Fr= 1--      0.0000                 0.0160                 0.0532
 Beta2  Fr= 1--      0.2394                 0.6901                 0.3708
 AlphaG Fr= 1--     -0.0001                -0.0112                 0.0229
 Gamma2 Fr= 1--      0.2481                 1.5997                -0.1830
 Delta2 Fr= 1--     -0.3914                 0.7369                -0.1405
 Raman1 Fr= 1--       6.704                 22.210                 19.965
 ROA1   Fr= 1--      11.293                177.149                -22.065
 CID1   Fr= 1--       1.685                  7.976                 -1.105
 Raman2 Fr= 1--       2.873                  8.281                  4.450
 ROA2   Fr= 1--       9.085                 32.497                 -3.269
 CID2   Fr= 1--       3.162                  3.924                 -0.735
 Raman3 Fr= 1--       5.745                 16.562                  8.900
 ROA3   Fr= 1--      11.293                177.149                -22.065
 CID3   Fr= 1--       1.966                 10.696                 -2.479
 RC180  Fr= 1--       0.714                  0.491                 -0.108
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11  -0.11  -0.11    -0.02  -0.02   0.05    -0.01   0.00   0.01
     2  16     0.01   0.00  -0.00    -0.01   0.01  -0.01     0.00  -0.00  -0.00
     3   6     0.09   0.36   0.05     0.01   0.03  -0.05    -0.04  -0.01   0.04
     4   7     0.02  -0.17   0.06    -0.02   0.01   0.04     0.02  -0.02  -0.01
     5   6    -0.03  -0.03  -0.03     0.06   0.02   0.03     0.25   0.08  -0.09
     6   8     0.02  -0.05   0.00    -0.01   0.01  -0.01    -0.03   0.08   0.01
     7   8    -0.02   0.02   0.01    -0.03  -0.03  -0.00    -0.06  -0.12   0.01
     8   1     0.14   0.63   0.07     0.07  -0.38  -0.06    -0.49   0.35  -0.01
     9   1    -0.25  -0.15  -0.13    -0.40   0.02   0.02    -0.07   0.02   0.01
    10   1     0.23  -0.05  -0.04     0.49   0.02  -0.02    -0.04  -0.00  -0.00
    11   1     0.04   0.04  -0.02    -0.09  -0.06   0.06    -0.54  -0.31   0.07
    12   1    -0.10  -0.24   0.08    -0.04  -0.42  -0.01    -0.05   0.19   0.02
    13   1    -0.06  -0.32   0.09     0.06   0.32  -0.17    -0.13  -0.28   0.05
    14   1    -0.01  -0.01  -0.01     0.29  -0.13  -0.06     0.03  -0.01  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1253.4108              1272.4726              1334.2829
 Red. masses --      1.3544                 1.4041                 1.2913
 Frc consts  --      1.2537                 1.3395                 1.3545
 IR Inten    --      3.8577                 3.6113                 5.4484
 RamAct Fr= 1--      2.5311                 1.2524                 4.1738
  Dep-P Fr= 1--      0.3884                 0.4687                 0.5728
  Dep-U Fr= 1--      0.5595                 0.6383                 0.7283
 Alpha2 Fr= 1--      0.0195                 0.0071                 0.0139
 Beta2  Fr= 1--      0.2360                 0.1332                 0.5067
 AlphaG Fr= 1--      0.0518                -0.0139                -0.0346
 Gamma2 Fr= 1--     -0.1029                -1.2368                 1.0700
 Delta2 Fr= 1--     -0.8647                -0.0826                 0.0363
 Raman1 Fr= 1--      10.124                  5.010                 16.695
 ROA1   Fr= 1--     -37.551               -121.378                103.887
 CID1   Fr= 1--      -3.709                -24.228                  6.223
 Raman2 Fr= 1--       2.832                  1.599                  6.080
 ROA2   Fr= 1--       4.448                -29.024                 25.390
 CID2   Fr= 1--       1.571                -18.153                  4.176
 Raman3 Fr= 1--       5.664                  3.198                 12.160
 ROA3   Fr= 1--     -37.551               -121.378                103.887
 CID3   Fr= 1--      -6.630                -37.958                  8.543
 RC180  Fr= 1--       0.119                  0.277                  0.457
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.01  -0.02    -0.10   0.02  -0.05    -0.09  -0.02   0.03
     2  16     0.01  -0.00   0.01    -0.00   0.01   0.00    -0.00  -0.00   0.01
     3   6    -0.10   0.02  -0.08     0.03  -0.09   0.09     0.11   0.02  -0.04
     4   7     0.02  -0.01   0.03    -0.01   0.02  -0.05    -0.01  -0.00   0.02
     5   6     0.07   0.02   0.05    -0.02   0.00  -0.00    -0.00   0.01  -0.02
     6   8    -0.01   0.02  -0.01    -0.00   0.01   0.00     0.00  -0.01   0.00
     7   8    -0.00  -0.03  -0.01     0.01   0.00   0.00    -0.02   0.00   0.01
     8   1     0.62   0.04   0.03     0.17   0.04   0.12    -0.63  -0.15  -0.16
     9   1     0.66   0.04   0.03     0.09  -0.16  -0.05     0.64   0.10   0.09
    10   1     0.04   0.00  -0.03     0.82   0.16   0.13     0.15  -0.02  -0.09
    11   1    -0.18  -0.10   0.05    -0.01  -0.00  -0.01     0.14   0.07  -0.03
    12   1    -0.09  -0.18   0.02     0.10   0.34  -0.03     0.02  -0.14  -0.01
    13   1    -0.04   0.06  -0.10    -0.01  -0.16   0.12     0.04   0.11  -0.03
    14   1    -0.18   0.07   0.03    -0.01   0.00  -0.00    -0.06   0.03   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1397.8206              1406.2648              1470.3141
 Red. masses --      1.2720                 1.6349                 1.0902
 Frc consts  --      1.4643                 1.9049                 1.3886
 IR Inten    --     17.2828               435.7402                 6.6194
 RamAct Fr= 1--      6.0817                 5.4570                 4.4660
  Dep-P Fr= 1--      0.7182                 0.0820                 0.7158
  Dep-U Fr= 1--      0.8360                 0.1515                 0.8344
 Alpha2 Fr= 1--      0.0033                 0.0998                 0.0026
 Beta2  Fr= 1--      0.8474                 0.1378                 0.6211
 AlphaG Fr= 1--     -0.0142                -0.1232                 0.0113
 Gamma2 Fr= 1--      1.4063                -0.2347                -0.1901
 Delta2 Fr= 1--     -1.1319                -0.1159                 0.0513
 Raman1 Fr= 1--      24.327                 21.828                 17.864
 ROA1   Fr= 1--      98.786                -26.243                -16.606
 CID1   Fr= 1--       4.061                 -1.202                 -0.930
 Raman2 Fr= 1--      10.169                  1.654                  7.453
 ROA2   Fr= 1--      42.807                 -4.707                 -4.973
 CID2   Fr= 1--       4.210                 -2.846                 -0.667
 Raman3 Fr= 1--      20.337                  3.308                 14.905
 ROA3   Fr= 1--      98.786                -26.243                -16.606
 CID3   Fr= 1--       4.857                 -7.933                 -1.114
 RC180  Fr= 1--       0.672                 -0.697                  0.669
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.00     0.00  -0.01  -0.01    -0.01  -0.06  -0.05
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6     0.02  -0.12  -0.04    -0.07   0.02   0.02     0.02  -0.02  -0.01
     4   7    -0.02   0.02   0.06     0.02  -0.02  -0.02    -0.00   0.00   0.01
     5   6     0.01   0.01  -0.01     0.15   0.05  -0.01    -0.01  -0.00  -0.00
     6   8    -0.00  -0.01   0.00    -0.02  -0.06  -0.00     0.00   0.00  -0.00
     7   8    -0.02   0.00   0.00    -0.12  -0.01   0.01     0.00   0.00  -0.00
     8   1    -0.03   0.81  -0.01     0.11  -0.20   0.04    -0.02   0.11  -0.01
     9   1    -0.07  -0.15  -0.03    -0.02   0.06  -0.00    -0.04   0.68   0.01
    10   1     0.10   0.02  -0.07    -0.02   0.01   0.06    -0.02   0.15   0.70
    11   1     0.25   0.13  -0.01     0.82   0.41  -0.10    -0.01  -0.01   0.00
    12   1    -0.05  -0.28   0.03    -0.00   0.18   0.00    -0.02  -0.05   0.00
    13   1     0.05   0.30  -0.13    -0.00  -0.09   0.03     0.01   0.06  -0.03
    14   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.8256              1836.5748              2667.4054
 Red. masses --      1.0887                 9.8740                 1.0386
 Frc consts  --      1.7843                19.6229                 4.3538
 IR Inten    --     32.4082               304.2978                 2.0614
 RamAct Fr= 1--      3.7691                14.1604               130.2362
  Dep-P Fr= 1--      0.6318                 0.3654                 0.2080
  Dep-U Fr= 1--      0.7744                 0.5352                 0.3444
 Alpha2 Fr= 1--      0.0081                 0.1182                 1.7314
 Beta2  Fr= 1--      0.4865                 1.2632                 7.4747
 AlphaG Fr= 1--      0.0061                 0.1790                 0.6839
 Gamma2 Fr= 1--     -0.1042                -0.1052                -0.0419
 Delta2 Fr= 1--      0.0572                 0.8629                -1.7648
 Raman1 Fr= 1--      15.076                 56.642                520.945
 ROA1   Fr= 1--      -8.170                 17.513                -60.493
 CID1   Fr= 1--      -0.542                  0.309                 -0.116
 Raman2 Fr= 1--       5.837                 15.159                 89.696
 ROA2   Fr= 1--      -2.958                 -9.428                 13.114
 CID2   Fr= 1--      -0.507                 -0.622                  0.146
 Raman3 Fr= 1--      11.675                 30.317                179.392
 ROA3   Fr= 1--      -8.170                 17.513                -60.493
 CID3   Fr= 1--      -0.700                  0.578                 -0.337
 RC180  Fr= 1--       0.549                  0.070                 -0.311
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.00   0.00
     2  16     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6    -0.03  -0.01  -0.01     0.01  -0.04  -0.01    -0.00   0.00   0.00
     4   7    -0.03   0.06  -0.03     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     5   6     0.01   0.00  -0.00    -0.15   0.71   0.03     0.00  -0.00   0.00
     6   8    -0.00  -0.00   0.00     0.09  -0.44  -0.02    -0.00   0.00  -0.00
     7   8    -0.00  -0.00   0.00     0.04  -0.06  -0.01    -0.00   0.00   0.00
     8   1     0.02   0.03  -0.00     0.01   0.02   0.00     0.00   0.00   0.00
     9   1     0.01   0.02  -0.00    -0.02  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01   0.00   0.01    -0.05   0.01  -0.01    -0.00   0.00   0.00
    11   1     0.02   0.01  -0.02    -0.47  -0.18   0.06     0.00  -0.00  -0.00
    12   1     0.42  -0.54  -0.15     0.01   0.01  -0.00    -0.00  -0.00  -0.00
    13   1     0.16  -0.33   0.60    -0.02  -0.03  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.01   0.00     0.01   0.00   0.00    -0.02  -0.34   0.94
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3037.6484              3063.6099              3139.6750
 Red. masses --      1.0816                 1.0679                 1.0978
 Frc consts  --      5.8801                 5.9053                 6.3760
 IR Inten    --      3.5507                 9.4489                 0.7170
 RamAct Fr= 1--    108.4342                46.1089                52.2330
  Dep-P Fr= 1--      0.1619                 0.0642                 0.3535
  Dep-U Fr= 1--      0.2787                 0.1207                 0.5224
 Alpha2 Fr= 1--      1.6262                 0.8804                 0.4533
 Beta2  Fr= 1--      5.0362                 0.9274                 4.5477
 AlphaG Fr= 1--     -0.6011                 0.2538                 0.2774
 Gamma2 Fr= 1--      0.2880                -2.6244                -0.7542
 Delta2 Fr= 1--      2.0200                -0.9599                 0.7887
 Raman1 Fr= 1--     433.737                184.435                208.932
 ROA1   Fr= 1--      92.288               -282.662                -47.166
 CID1   Fr= 1--       0.213                 -1.533                 -0.226
 Raman2 Fr= 1--      60.434                 11.129                 54.572
 ROA2   Fr= 1--      -9.249                -55.308                -24.410
 CID2   Fr= 1--      -0.153                 -4.970                 -0.447
 Raman3 Fr= 1--     120.868                 22.258                109.145
 ROA3   Fr= 1--      92.288               -282.662                -47.166
 CID3   Fr= 1--       0.764                -12.699                 -0.432
 RC180  Fr= 1--      -0.443                 -0.759                  0.045
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.02     0.01  -0.02  -0.07     0.01  -0.08   0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.00  -0.08     0.00   0.00  -0.02    -0.00  -0.00   0.01
     4   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     5   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     8   1    -0.14  -0.04   0.94    -0.04  -0.01   0.29     0.01   0.00  -0.06
     9   1     0.03   0.02  -0.30    -0.07  -0.07   0.88     0.03   0.01  -0.32
    10   1     0.00  -0.05   0.02    -0.03   0.33  -0.10    -0.10   0.90  -0.23
    11   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   1    -0.00  -0.00  -0.02    -0.00  -0.01  -0.00     0.00   0.00   0.00
    13   1     0.01   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   1    -0.00   0.00  -0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3467.7261              3487.9448              3571.1181
 Red. masses --      1.0631                 1.0539                 1.0898
 Frc consts  --      7.5319                 7.5544                 8.1884
 IR Inten    --    222.8811                 8.9176                 9.0376
 RamAct Fr= 1--    105.8781                55.9256                48.2116
  Dep-P Fr= 1--      0.0511                 0.1167                 0.4913
  Dep-U Fr= 1--      0.0973                 0.2091                 0.6589
 Alpha2 Fr= 1--      2.0859                 0.9396                 0.2478
 Beta2  Fr= 1--      1.7164                 1.9488                 5.2943
 AlphaG Fr= 1--      0.4500                 0.1517                 0.0454
 Gamma2 Fr= 1--      1.9606                -5.0989                 2.5941
 Delta2 Fr= 1--      2.4910                -3.1493                 0.8383
 Raman1 Fr= 1--     423.513                223.703                192.847
 ROA1   Fr= 1--     267.927               -590.276                275.861
 CID1   Fr= 1--       0.633                 -2.639                  1.430
 Raman2 Fr= 1--      20.597                 23.386                 63.532
 ROA2   Fr= 1--      27.125                -97.180                 55.552
 CID2   Fr= 1--       1.317                 -4.156                  0.874
 Raman3 Fr= 1--      41.193                 46.771                127.064
 ROA3   Fr= 1--     267.927               -590.276                275.861
 CID3   Fr= 1--       6.504                -12.621                  2.171
 RC180  Fr= 1--      -0.805                 -0.582                  0.318
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     4   7     0.01  -0.01   0.01    -0.03   0.02  -0.04    -0.04   0.03   0.06
     5   6    -0.00  -0.01   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03  -0.05  -0.00     0.01  -0.02  -0.00     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
     9   1    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    10   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.37   0.88   0.04    -0.12   0.27   0.01    -0.02   0.04   0.00
    12   1    -0.04   0.03  -0.24     0.13  -0.09   0.83    -0.09   0.05  -0.45
    13   1    -0.12   0.09   0.09     0.29  -0.22  -0.24     0.62  -0.45  -0.44
    14   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   398.534231548.408031876.37428
           X            0.99987   0.01548  -0.00540
           Y           -0.01550   0.99987  -0.00448
           Z            0.00533   0.00456   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21733     0.05594     0.04616
 Rotational constants (GHZ):           4.52845     1.16555     0.96182
 Zero-point vibrational energy     283577.5 (Joules/Mol)
                                   67.77664 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     94.66   133.24   251.02   304.11   380.37
          (Kelvin)            425.60   503.20   608.72   747.59   856.75
                              985.87  1100.39  1138.06  1217.82  1229.43
                             1285.09  1387.19  1522.04  1620.58  1653.66
                             1742.64  1803.38  1830.80  1919.74  2011.15
                             2023.30  2115.45  2399.63  2642.42  3837.80
                             4370.50  4407.85  4517.29  4989.28  5018.37
                             5138.04
 
 Zero-point correction=                           0.108009 (Hartree/Particle)
 Thermal correction to Energy=                    0.116116
 Thermal correction to Enthalpy=                  0.117060
 Thermal correction to Gibbs Free Energy=         0.074750
 Sum of electronic and zero-point Energies=           -722.018201
 Sum of electronic and thermal Energies=              -722.010093
 Sum of electronic and thermal Enthalpies=            -722.009149
 Sum of electronic and thermal Free Energies=         -722.051459
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.864             28.390             89.049
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.539
 Vibrational             71.087             22.429             20.223
 Vibration     1          0.597              1.971              4.275
 Vibration     2          0.602              1.954              3.604
 Vibration     3          0.627              1.874              2.387
 Vibration     4          0.643              1.824              2.032
 Vibration     5          0.671              1.738              1.633
 Vibration     6          0.690              1.682              1.441
 Vibration     7          0.727              1.576              1.167
 Vibration     8          0.785              1.420              0.882
 Vibration     9          0.875              1.207              0.611
 Vibration    10          0.953              1.041              0.458
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.414187D-34        -34.382803        -79.169330
 Total V=0       0.198528D+16         15.297821         35.224534
 Vib (Bot)       0.205484D-47        -47.687222       -109.803887
 Vib (Bot)    1  0.313655D+01          0.496452          1.143124
 Vib (Bot)    2  0.221921D+01          0.346199          0.797152
 Vib (Bot)    3  0.115337D+01          0.061969          0.142689
 Vib (Bot)    4  0.939161D+00         -0.027260         -0.062768
 Vib (Bot)    5  0.733102D+00         -0.134836         -0.310471
 Vib (Bot)    6  0.644414D+00         -0.190835         -0.439413
 Vib (Bot)    7  0.527619D+00         -0.277679         -0.639381
 Vib (Bot)    8  0.414044D+00         -0.382954         -0.881783
 Vib (Bot)    9  0.310761D+00         -0.507574         -1.168732
 Vib (Bot)   10  0.251924D+00         -0.598730         -1.378626
 Vib (V=0)       0.984922D+02          1.993402          4.589977
 Vib (V=0)    1  0.367615D+01          0.565394          1.301867
 Vib (V=0)    2  0.277484D+01          0.443238          1.020593
 Vib (V=0)    3  0.175709D+01          0.244793          0.563656
 Vib (V=0)    4  0.156397D+01          0.194227          0.447225
 Vib (V=0)    5  0.138738D+01          0.142195          0.327415
 Vib (V=0)    6  0.131564D+01          0.119137          0.274324
 Vib (V=0)    7  0.122690D+01          0.088809          0.204490
 Vib (V=0)    8  0.114918D+01          0.060387          0.139047
 Vib (V=0)    9  0.108870D+01          0.036910          0.084988
 Vib (V=0)   10  0.105988D+01          0.025257          0.058156
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.385195D+06          5.585681         12.861505
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33             2                            1     1      1 11 1 111 11  1                                     
     5  44           1 00             6                            8     6      4 43 3 222 11  0  9 888 77  6  5  5  4  3 22 21      
     7  86           4 63             6                            3     6      7 09 3 751 42  5  6 954 96  8  9  2  2  5 96 17  96  
     1  88           0 48             7                            7     8      0 68 4 231 96  8  4 346 15  5  5  0  3  0 64 14  36  
 
     X  XX           X XX             X                            X     X      X XX X XXX XX  X  X XXX XX  X  X  X  X  X XX XX  XX  
         X                                                         X              X            X  X X X                              
         X                                                         X              X            X    X X                              
         X                                                         X              X                 X X                              
         X                                                         X              X                   X                              
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000040284   -0.000018654   -0.000014589
      2       16          -0.000017962    0.000003084    0.000011358
      3        6           0.000032968    0.000019388   -0.000028402
      4        7           0.000005429   -0.000018961    0.000005621
      5        6          -0.000033123    0.000042202    0.000004663
      6        8           0.000008044   -0.000018855    0.000003999
      7        8          -0.000028011    0.000016553   -0.000006871
      8        1          -0.000004989   -0.000006240    0.000012765
      9        1          -0.000004685   -0.000000623    0.000001314
     10        1          -0.000007804    0.000007565    0.000008592
     11        1           0.000021025   -0.000029248    0.000005746
     12        1          -0.000007004    0.000001649   -0.000000521
     13        1          -0.000003716    0.000000048    0.000002203
     14        1          -0.000000457    0.000002091   -0.000005878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000042202 RMS     0.000016662
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.922947D+02  0.839967D+00 -0.218761D+01
      2   0.839967D+00  0.778030D+02  0.495957D+00
      3  -0.218761D+01  0.495957D+00  0.615320D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.102046D+01  0.429986D+01 -0.222252D+01
      2   0.486473D+01 -0.223268D+01 -0.358320D+02
      3   0.506308D+01  0.135028D+02  0.348107D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.857973D+02 -0.545275D+01  0.232225D+01
      2   0.520865D+02  0.469468D+01 -0.648036D+01
      3   0.337108D+02  0.758073D+00  0.415811D+01
      4  -0.312973D+01 -0.147942D+02 -0.121316D+01
      5   0.683502D+01 -0.338250D+01 -0.652725D+02
      6   0.100137D+01  0.159553D+01  0.316249D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.793929D+01 -0.249256D+01 -0.146213D+01 -0.499495D+01 -0.189091D+01
      2  -0.249256D+01  0.717441D+00  0.547828D+00 -0.189091D+01  0.331150D+01
      3  -0.146213D+01  0.547828D+00  0.135456D+00  0.237464D-01 -0.653395D+00
                 6             7             8             9            10 
      1   0.237464D-01 -0.347311D+01 -0.339525D-02 -0.772534D+00 -0.162525D+02
      2  -0.653395D+00 -0.339525D-02 -0.168743D+01  0.171955D+00  0.217968D+01
      3  -0.367567D+00 -0.772534D+00  0.171955D+00  0.618847D+01  0.312269D+00
                11            12            13            14            15 
      1   0.217968D+01  0.312269D+00  0.476310D+01 -0.303828D+01  0.767683D-01
      2  -0.284434D+01 -0.443915D+00 -0.303828D+01  0.729776D+00 -0.263396D+00
      3  -0.443915D+00 -0.105964D+01  0.767683D-01 -0.263396D+00  0.296291D+01
                16            17            18            19            20 
      1  -0.697790D+00 -0.142609D+00 -0.227870D+01 -0.341252D+01  0.216035D+01
      2  -0.142609D+00 -0.115481D+01  0.270033D+01  0.216035D+01  0.849155D+00
      3  -0.227870D+01  0.270033D+01 -0.712567D+01 -0.191421D-01  0.542418D+00
                21            22            23            24            25 
      1  -0.191421D-01  0.555532D+01 -0.284584D-01 -0.204279D+00  0.206807D+01
      2   0.542418D+00 -0.284584D-01 -0.177081D+01  0.577817D+00  0.121919D+01
      3   0.685017D+00 -0.204279D+00  0.577817D+00  0.772798D+00  0.835150D+00
                26            27            28            29            30 
      1   0.121919D+01  0.835150D+00  0.268446D+01 -0.142333D+01 -0.119362D+01
      2   0.881937D+00  0.289813D+00 -0.142333D+01  0.286485D+01 -0.104149D+00
      3   0.289813D+00 -0.621412D+01 -0.119362D+01 -0.104149D+00  0.143649D+01
                31            32            33            34            35 
      1  -0.193374D+01  0.231797D+01  0.386846D+00 -0.168552D+01  0.115543D+00
      2   0.231797D+01  0.346285D+01 -0.469864D+00  0.115543D+00 -0.217465D+00
      3   0.386846D+00 -0.469864D+00 -0.971188D+00  0.132788D+01 -0.125613D+01
                36            37            38            39            40 
      1   0.132788D+01  0.428952D+01 -0.238379D+01  0.333342D+00 -0.184768D+01
      2  -0.125613D+01 -0.238379D+01 -0.122636D+01 -0.178958D-01 -0.307287D+01
      3   0.445127D+01  0.333342D+00 -0.178958D-01  0.357314D+00 -0.191442D+00
                41            42            43            44            45 
      1  -0.307287D+01 -0.191442D+00  0.517142D+00 -0.421494D+00  0.177972D+00
      2   0.658845D+01  0.155689D+00 -0.421494D+00 -0.528339D+00  0.276374D+00
      3   0.155689D+00  0.594601D+00  0.177972D+00  0.276374D+00  0.360180D+00
                46            47            48            49            50 
      1   0.171461D+01 -0.318274D+01 -0.975476D-01 -0.469601D+01  0.332062D+01
      2  -0.318274D+01  0.250208D+01 -0.821360D-01  0.332062D+01 -0.132030D+02
      3  -0.975476D-01 -0.821360D-01  0.267648D+00  0.825980D-01 -0.151342D+00
                51            52            53            54            55 
      1   0.825980D-01 -0.950121D-01  0.110918D+00  0.113109D+01  0.887758D+01
      2  -0.151342D+00  0.110918D+00 -0.184049D+00 -0.315762D+01  0.207540D+01
      3  -0.245257D+01  0.113109D+01 -0.315762D+01 -0.312559D+00 -0.237123D+00
                56            57            58            59            60 
      1   0.207540D+01 -0.237123D+00 -0.169564D+01  0.405927D+01 -0.140987D+00
      2   0.236867D+01 -0.230554D+00  0.405927D+01 -0.158779D+01 -0.161612D+00
      3  -0.230554D+00  0.933730D+00 -0.140987D+00 -0.161612D+00  0.432881D+00
                61            62            63            64            65 
      1  -0.162339D+01  0.743373D-01  0.199642D+01 -0.256029D+00 -0.520875D+00
      2   0.743373D-01 -0.395463D-01  0.116277D+01 -0.520875D+00 -0.305198D+00
      3   0.199642D+01  0.116277D+01 -0.438136D+00  0.103142D+01 -0.432418D-01
                66            67            68            69            70 
      1   0.103142D+01 -0.140277D+01 -0.163521D+00  0.118925D+00  0.169629D+01
      2  -0.432418D-01 -0.163521D+00  0.485583D+00  0.948599D+00 -0.209675D+00
      3  -0.852970D+00  0.118925D+00  0.948599D+00 -0.286400D+00 -0.320144D+00
                71            72            73            74            75 
      1  -0.209675D+00 -0.320144D+00 -0.512714D+00  0.294587D+00 -0.742302D+00
      2   0.135664D+01 -0.102650D-02  0.294587D+00  0.723055D-01 -0.525648D-01
      3  -0.102650D-02  0.736969D+01 -0.742302D+00 -0.525648D-01  0.461698D+00
                76            77            78            79            80 
      1   0.121267D+01  0.269949D+00 -0.170245D+00 -0.194471D+01 -0.134326D+00
      2   0.269949D+00 -0.451091D+00 -0.986837D+00 -0.134326D+00 -0.104894D+01
      3  -0.170245D+00 -0.986837D+00  0.461237D+00  0.104281D+01 -0.822382D+00
                81            82            83            84            85 
      1   0.104281D+01  0.592199D+00 -0.705580D+00  0.396329D+00 -0.270962D+01
      2  -0.822382D+00 -0.705580D+00 -0.150594D+00 -0.555203D-01  0.111450D+01
      3  -0.809966D+01  0.396329D+00 -0.555203D-01  0.247839D-01  0.100506D+00
                86            87            88            89            90 
      1   0.111450D+01  0.100506D+00  0.169896D+01 -0.349389D+00  0.200994D+00
      2  -0.742816D+01  0.148535D+00 -0.349389D+00  0.112333D+01 -0.947273D+00
      3   0.148535D+00 -0.897668D+00  0.200994D+00 -0.947273D+00 -0.622310D-01
                91            92            93            94            95 
      1  -0.165778D+01  0.195631D+01  0.785204D-01  0.546298D+01  0.896593D-01
      2   0.195631D+01 -0.627934D+00  0.118418D+00  0.896593D-01  0.517948D+01
      3   0.785204D-01  0.118418D+00  0.354190D+00  0.257287D-01 -0.291770D-01
                96            97            98            99           100 
      1   0.257287D-01  0.401933D+00 -0.639931D-01  0.743919D+00  0.218759D+00
      2  -0.291770D-01 -0.639931D-01  0.184766D+00  0.632334D+00  0.614628D+00
      3   0.896438D+00  0.743919D+00  0.632334D+00  0.766243D-01 -0.431584D+00
               101           102           103           104           105 
      1   0.614628D+00 -0.431584D+00  0.563318D+00 -0.154277D+00  0.334145D+00
      2  -0.358725D+00  0.621997D+00 -0.154277D+00  0.144580D+01 -0.892786D+00
      3   0.621997D+00 -0.549794D+00  0.334145D+00 -0.892786D+00  0.935164D+00
               106           107           108           109           110 
      1  -0.142317D+01  0.117698D+00 -0.848308D+00 -0.321966D+01  0.193714D+01
      2   0.117698D+00 -0.246115D+01  0.224142D+01  0.193714D+01 -0.364169D+01
      3  -0.848308D+00  0.224142D+01 -0.622572D+01  0.956842D+00 -0.700900D+00
               111           112           113           114           115 
      1   0.956842D+00  0.271955D+01 -0.219327D+01 -0.601789D+00  0.233515D+01
      2  -0.700900D+00 -0.219327D+01  0.375121D+01  0.762510D+00 -0.865275D+00
      3  -0.103299D+01 -0.601789D+00  0.762510D+00  0.100215D+01 -0.881487D+00
               116           117           118           119           120 
      1  -0.865275D+00 -0.881487D+00 -0.100519D+01 -0.509225D+00  0.107472D+01
      2   0.184023D+01  0.137003D+01 -0.509225D+00 -0.219660D+00 -0.997857D-01
      3   0.137003D+01  0.114704D+01  0.107472D+01 -0.997857D-01 -0.116093D+01
               121           122           123           124           125 
      1  -0.996535D+00 -0.630377D+00  0.159479D+00  0.222516D+01  0.552468D+00
      2  -0.630377D+00 -0.513829D+00  0.101526D+01  0.552468D+00  0.193482D+01
      3   0.159479D+00  0.101526D+01 -0.308279D+01 -0.235506D+01 -0.266060D+01
               126 
      1  -0.235506D+01
      2  -0.266060D+01
      3   0.888482D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.211092D+01 -0.404779D+00  0.743162D+00  0.439116D+00 -0.590175D+01
      2   0.533845D+01 -0.163053D+01  0.148396D-01  0.447118D+00  0.839419D+00
      3  -0.243863D+01  0.665379D+01  0.251155D+01  0.130109D+02  0.534730D+01
                 6             7             8             9            10 
      1  -0.250777D+01 -0.213240D+01  0.263270D+01  0.508625D+01  0.962193D+00
      2   0.307557D+00 -0.103932D+02  0.114218D+01 -0.167564D+01 -0.569778D+01
      3  -0.130471D+01  0.346102D+01 -0.302777D+01  0.220450D+00  0.136274D+02
                11            12            13            14            15 
      1   0.841116D+00 -0.170065D+01  0.293046D+01 -0.627935D-01 -0.900389D+01
      2   0.544214D+00  0.808901D+01 -0.209214D+01  0.760180D-02 -0.773200D+01
      3  -0.133354D+02 -0.168557D+01  0.909815D+01  0.333555D+01 -0.210856D+01
                16            17            18            19            20 
      1  -0.165166D+01  0.642379D+01 -0.389209D+00  0.156688D+01  0.814110D+00
      2  -0.964887D+01 -0.881683D+01  0.223170D+02  0.496051D+01  0.157905D+01
      3   0.556658D+00 -0.490150D+01  0.931459D+01 -0.787482D+01 -0.688969D+01
                21            22            23            24            25 
      1   0.704016D+00  0.784087D+00  0.339580D+00 -0.631609D+00  0.158117D+01
      2   0.354400D+01 -0.604064D+00 -0.268214D+01 -0.328615D+01 -0.282408D+01
      3   0.477139D-01 -0.226225D+01  0.451662D+01  0.188181D+00 -0.123085D+01
                26            27            28            29            30 
      1   0.415473D+01 -0.265789D+00  0.356980D+01 -0.336024D+00 -0.452252D+01
      2  -0.694709D+00 -0.409807D+01 -0.183890D+01 -0.207022D+01  0.493377D+01
      3   0.186679D+01  0.118040D+00  0.950577D+01 -0.988199D+01 -0.194689D+01
                31            32            33            34            35 
      1  -0.256314D+01  0.280842D+01 -0.242626D+01 -0.406118D+01  0.690745D+01
      2  -0.253181D+00  0.135089D+01  0.118461D+01 -0.173372D+01  0.875325D+00
      3  -0.417702D+00 -0.138735D+01  0.754332D+00 -0.586372D+01 -0.403955D+00
                36            37            38            39            40 
      1  -0.951749D+01 -0.141790D+01  0.828842D+00 -0.153869D+00  0.180240D+01
      2   0.335581D+01 -0.431034D+01 -0.513531D+00 -0.644622D+01  0.191596D+01
      3   0.339447D+01  0.987321D+01  0.227879D+01  0.870648D-01 -0.547629D+00
                41            42            43            44            45 
      1  -0.360983D+00  0.977001D+01 -0.517098D+00  0.974043D+01  0.534813D+00
      2   0.195970D+01  0.223504D+01 -0.185765D+02  0.191045D+01  0.356358D+01
      3  -0.131631D+02 -0.113357D+01 -0.494204D+01 -0.209565D+01 -0.115884D+01
                46            47            48            49            50 
      1  -0.220392D+00 -0.149257D+00  0.285793D+01 -0.103269D+00 -0.105822D+01
      2  -0.107621D+00  0.216514D-01  0.537429D+01  0.563490D+00 -0.117415D+01
      3   0.130935D+01 -0.709928D+01  0.211248D-01  0.115231D+02  0.232747D+02
                51            52            53            54            55 
      1  -0.115995D+02  0.700800D+00  0.754659D+00 -0.682249D+00  0.782747D+00
      2  -0.561405D+01  0.303640D+01 -0.585933D+01 -0.118189D+01  0.312001D-01
      3   0.522499D+00  0.245966D+01  0.411712D+00  0.566325D+01  0.369723D+01
                56            57            58            59            60 
      1  -0.286867D+00 -0.278354D+01  0.946833D-01  0.742920D-01 -0.375789D+01
      2   0.380291D+00  0.941498D+01 -0.104639D+01 -0.510810D-01  0.155064D+01
      3  -0.182670D+02 -0.112468D-01 -0.152205D+02  0.106662D+02 -0.322939D+00
                61            62            63            64            65 
      1  -0.179463D+00  0.203866D+01  0.283890D+00 -0.554481D+00 -0.921027D+00
      2   0.638378D+01  0.129460D+01 -0.198297D+01  0.164343D+01  0.274379D+00
      3   0.121320D+01  0.218368D+01 -0.221212D+01  0.870420D-01 -0.396390D+00
                66            67            68            69            70 
      1  -0.212844D+00 -0.424874D+00  0.562761D+00 -0.444935D+00 -0.215679D+00
      2   0.217406D+00  0.136549D+00  0.714721D+00  0.150488D+00 -0.288313D+01
      3  -0.129471D-01  0.200767D+01  0.358208D-01 -0.824534D-01  0.438644D+00
                71            72            73            74            75 
      1   0.249647D+01 -0.114119D+01 -0.732331D+00 -0.721614D+00  0.276185D+00
      2   0.596837D-03  0.302434D+01  0.100863D+01  0.329173D+00  0.123919D+01
      3  -0.470498D+00 -0.655502D+00  0.144622D+00 -0.176070D+01  0.290239D+00
                76            77            78            79            80 
      1  -0.544491D+00 -0.169231D+00 -0.142089D+00  0.562997D+00  0.223003D+01
      2   0.704305D+00  0.122367D+01 -0.356759D+00 -0.490926D+01  0.523281D+00
      3   0.303681D+00 -0.329881D+00 -0.730806D+00  0.155789D+01 -0.306352D+00
                81            82            83            84            85 
      1  -0.580319D+01  0.915717D+00 -0.655409D+00  0.624052D+00 -0.169657D+01
      2   0.773467D+01 -0.146085D+00 -0.100730D+00  0.137291D+01 -0.122008D+01
      3  -0.108820D+01 -0.415324D+01 -0.124400D+01 -0.749575D+00  0.544088D+01
                86            87            88            89            90 
      1   0.474420D+01 -0.280089D+01  0.813043D+00 -0.115523D+01  0.180839D+00
      2   0.869025D+00  0.544757D+00 -0.634417D+00  0.326906D+00  0.116125D+00
      3  -0.742719D+01  0.156439D+00 -0.239468D+01  0.169443D+01 -0.713454D+00
                91            92            93            94            95 
      1  -0.522423D+00 -0.163172D-01 -0.812083D+00 -0.132720D+00 -0.246247D+00
      2  -0.105765D+00  0.478273D+00 -0.118840D+01  0.197896D+00 -0.324191D+00
      3  -0.939462D+01  0.930447D+01 -0.256047D+00  0.139088D+02 -0.191300D+02
                96            97            98            99           100 
      1  -0.114998D+01 -0.115346D+01  0.100883D+01 -0.386112D+00  0.583579D+00
      2   0.261119D+01 -0.162046D+01  0.200458D+01  0.121713D+00 -0.118286D+01
      3   0.727687D+00  0.358248D+00 -0.107163D+01 -0.141580D+00 -0.489389D+00
               101           102           103           104           105 
      1  -0.603605D+00  0.180022D+01 -0.501559D+00  0.186184D+01 -0.250906D+01
      2  -0.268301D+00 -0.252337D+00  0.250583D-01 -0.626476D+00 -0.375027D-01
      3   0.106911D+01 -0.463852D+00  0.204114D+01 -0.334944D+00  0.109607D+01
               106           107           108           109           110 
      1   0.264919D+01 -0.257891D+01  0.133788D+02 -0.285328D+01  0.124495D+01
      2  -0.310131D+01  0.437076D+00 -0.285697D+01  0.244557D+01  0.632771D+00
      3  -0.316730D+01  0.130461D+01 -0.330947D+01 -0.126659D+02  0.195984D+01
               111           112           113           114           115 
      1   0.327167D+01  0.163395D+01 -0.152081D+01 -0.220417D+01  0.293061D+01
      2   0.133921D+00 -0.131881D+00  0.643349D+00 -0.498812D+00 -0.246585D+01
      3   0.235367D+01  0.792903D+01 -0.428998D+01 -0.170164D+01  0.728320D+01
               116           117           118           119           120 
      1  -0.981062D+00 -0.177799D+01  0.308082D-01  0.365878D+00 -0.917277D-01
      2  -0.911540D+00 -0.563370D+00 -0.313219D+01  0.591556D+00  0.431841D+01
      3  -0.164887D+01 -0.169809D+01 -0.164803D+01 -0.129364D+01 -0.433650D+00
               121           122           123           124           125 
      1  -0.624322D+00 -0.131911D+01 -0.135772D+01  0.109314D+01  0.522948D+01
      2   0.135736D+01 -0.275034D+01  0.894101D+01  0.322179D+01  0.734772D+01
      3  -0.666341D+00 -0.693931D+00  0.284530D+01  0.270060D+00  0.646500D+01
               126 
      1   0.747069D+00
      2  -0.267802D+02
      3  -0.773355D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449598D+02  0.779129D+01  0.475981D+01  0.191128D+02  0.159791D+02
      2   0.223295D+02 -0.380522D+01 -0.319689D+01 -0.921589D+01 -0.162625D+02
      3   0.226303D+02 -0.398607D+01 -0.156292D+01 -0.989693D+01  0.283388D+00
      4   0.447525D+01 -0.117705D+02 -0.295153D+01  0.107129D+02 -0.289338D+01
      5   0.426247D+01 -0.278656D+01 -0.605439D+01  0.764444D+00 -0.565457D+00
      6   0.486146D+01  0.230093D+01 -0.329263D+00 -0.291856D+00  0.346304D+01
                 6             7             8             9            10 
      1  -0.172945D+01  0.143326D+02 -0.239941D+01  0.125604D+02  0.996375D+02
      2   0.158522D+01 -0.812167D+01  0.299602D+01  0.236722D+01 -0.499946D+02
      3   0.144226D+00 -0.621091D+01 -0.596609D+00 -0.149276D+02 -0.496430D+02
      4   0.162520D+00  0.114670D+01  0.474080D+01  0.788916D-01 -0.530256D+01
      5   0.100544D+01  0.321743D+01 -0.682232D+00 -0.555357D+01 -0.137434D+01
      6   0.281433D+01  0.616229D+00  0.474617D+00 -0.408249D+01 -0.282306D-01
                11            12            13            14            15 
      1  -0.119025D+02 -0.219585D+01 -0.236165D+02  0.177002D+01 -0.444600D+01
      2   0.792331D+01 -0.236070D+00  0.179744D+02  0.169122D+02  0.729589D+00
      3   0.397920D+01  0.243191D+01  0.564210D+01 -0.186823D+02  0.371641D+01
      4   0.305462D+02  0.327891D+01  0.319404D+02  0.331026D+01  0.302750D+01
      5   0.329420D+01  0.165455D+02  0.170703D-01  0.338374D+01 -0.141434D+02
      6   0.103474D+00  0.116712D+01  0.951827D+00  0.287768D+01  0.106519D+02
                16            17            18            19            20 
      1  -0.241156D+01 -0.260243D+01  0.541405D+01  0.210640D+01  0.367901D+01
      2  -0.292735D+01 -0.296828D+01 -0.804533D+01  0.310513D+01 -0.304444D+01
      3   0.533890D+01  0.557071D+01  0.263128D+01 -0.521153D+01 -0.634578D+00
      4   0.243645D+01  0.642122D+01 -0.134835D+02  0.711391D+01  0.774168D+01
      5   0.256260D+02 -0.127109D+02  0.394446D+02  0.212543D+01  0.168924D-01
      6   0.724549D+00  0.149142D+02  0.102417D+02 -0.165958D+01 -0.153613D+01
                21            22            23            24            25 
      1  -0.799047D+00 -0.116216D+02 -0.373687D+00 -0.160164D+01 -0.109654D+02
      2  -0.114154D+01  0.532022D+01 -0.342159D+01  0.334490D+00  0.399556D+01
      3   0.194059D+01  0.630142D+01  0.379528D+01  0.126715D+01  0.696985D+01
      4   0.473761D+00 -0.751061D+01 -0.108701D+02 -0.874346D+00  0.254090D+01
      5   0.188881D+01  0.115706D+01 -0.154088D+00 -0.377895D+01 -0.369130D+00
      6   0.760034D+00 -0.270182D+01  0.825240D+00 -0.230303D+01 -0.620471D-01
                26            27            28            29            30 
      1   0.165768D+00  0.598671D+01  0.137287D+02 -0.106665D+02  0.121679D+01
      2   0.250557D+01  0.878795D+01 -0.125678D+02  0.146042D+02  0.152013D+01
      3  -0.267133D+01 -0.147747D+02 -0.116090D+01 -0.393773D+01 -0.273692D+01
      4  -0.939819D+00 -0.685260D+00  0.496347D+01 -0.494200D+01 -0.270917D+01
      5   0.467762D-01 -0.119445D+01  0.835550D+00 -0.919042D+00  0.456033D+01
      6   0.157669D+01 -0.202458D+01 -0.560931D+01  0.184078D+01  0.792928D+01
                31            32            33            34            35 
      1  -0.236660D+01 -0.132252D+02  0.629413D+00 -0.129944D+01 -0.177746D+01
      2   0.794772D+01  0.219197D+02 -0.301726D+01  0.309426D+01 -0.238264D+01
      3  -0.558112D+01 -0.869453D+01  0.238784D+01 -0.179482D+01  0.416010D+01
      4   0.182449D+01  0.136649D+02  0.113640D+01 -0.397589D+01  0.112186D+01
      5  -0.871723D+00  0.582227D+00  0.242919D+01  0.400261D+01  0.240510D+01
      6   0.315576D+01 -0.405371D+01  0.158549D+01  0.727774D+01 -0.324806D+01
                36            37            38            39            40 
      1   0.608469D+01 -0.119052D+02 -0.143924D+02 -0.590143D+00  0.220560D+01
      2  -0.245221D+01  0.406036D+01  0.126024D+02 -0.125643D+01  0.448502D+01
      3  -0.363248D+01  0.784480D+01  0.178998D+01  0.184658D+01 -0.669061D+01
      4   0.618090D+01 -0.105720D+02 -0.165517D+02 -0.788291D-01 -0.251891D+02
      5   0.171923D+01 -0.941629D+00  0.243372D+00 -0.841553D+01  0.186709D+01
      6   0.151469D+02  0.835146D+00 -0.839891D-01 -0.161275D+01 -0.113750D+01
                41            42            43            44            45 
      1   0.624011D+01 -0.125056D-01  0.328855D+01  0.390939D+01 -0.451209D+01
      2  -0.183970D+02  0.160216D+00 -0.300184D+01 -0.268133D+01 -0.646077D+01
      3   0.121568D+02 -0.147711D+00 -0.286713D+00 -0.122806D+01  0.109729D+02
      4   0.306121D+02  0.908785D+00 -0.651635D+00  0.361928D+01  0.277992D+01
      5  -0.153274D+00  0.256162D+01  0.320517D+01  0.212776D+01  0.378591D+01
      6   0.172791D+01 -0.135763D+02  0.166299D+00  0.341750D+01 -0.970472D+00
                46            47            48            49            50 
      1   0.123781D+02 -0.575552D+01 -0.235212D+00 -0.128137D+02 -0.233264D+02
      2  -0.210675D+01 -0.280042D+01  0.461240D+00 -0.207855D+01  0.442398D+02
      3  -0.102714D+02  0.855594D+01 -0.226028D+00  0.148922D+02 -0.209134D+02
      4  -0.189412D+02  0.249992D+02  0.570404D-01  0.286593D+02 -0.575770D+02
      5   0.476043D+00 -0.356044D+00  0.839075D+01 -0.179035D+01  0.832507D+00
      6  -0.410247D+00  0.388342D+00 -0.381453D+01  0.126091D+01 -0.147417D+01
                51            52            53            54            55 
      1   0.548523D+00 -0.786322D+00 -0.314749D+00 -0.408256D+01  0.574988D+02
      2  -0.145972D+00  0.106163D+01  0.814641D+00  0.303616D+01 -0.337453D+02
      3  -0.402550D+00 -0.275312D+00 -0.499892D+00  0.104641D+01 -0.237535D+02
      4  -0.107867D+00  0.453366D+00 -0.133690D+01 -0.133945D+02  0.231111D+02
      5  -0.109200D+02  0.984019D+01 -0.135822D+02 -0.113973D+01  0.117536D+00
      6   0.175391D+02 -0.422548D+01  0.140895D+02  0.575070D+00 -0.418176D+00
                56            57            58            59            60 
      1   0.105807D+02  0.850368D-01 -0.623937D+01  0.144406D+02  0.473113D+00
      2  -0.329528D+01  0.219782D+00  0.728445D+01 -0.646258D+01 -0.231931D+00
      3  -0.728546D+01 -0.304819D+00 -0.104507D+01 -0.797804D+01 -0.241182D+00
      4   0.231443D+02 -0.505716D+00  0.214725D+02  0.247127D+01 -0.111607D+01
      5   0.160102D+00  0.171876D+02  0.359897D+00 -0.933692D+00  0.404150D+01
      6  -0.447459D+00  0.473238D+01 -0.812136D+00 -0.107715D+01  0.728856D+01
                61            62            63            64            65 
      1  -0.129185D+01 -0.138315D+01  0.689409D+01 -0.436183D-02 -0.551787D+00
      2   0.125837D+01  0.182218D+00 -0.852756D+01 -0.334240D+01  0.316109D+00
      3   0.334821D-01  0.120093D+01  0.163347D+01  0.334676D+01  0.235678D+00
      4  -0.652264D+00 -0.216598D+01  0.560316D+01 -0.485343D+00  0.119171D+00
      5   0.164743D+02  0.642354D+01 -0.315172D+01 -0.666742D+00  0.816031D-01
      6   0.205063D+01  0.522940D+01 -0.506794D+00  0.646505D+00  0.422079D+00
                66            67            68            69            70 
      1   0.652272D+00 -0.395910D-01 -0.418599D+01  0.266098D+00  0.257711D+01
      2   0.101723D+01 -0.858857D+00  0.804499D+00  0.975842D+00  0.954659D+00
      3  -0.166951D+01  0.898448D+00  0.338149D+01 -0.124194D+01 -0.353177D+01
      4   0.292727D+00  0.226615D+01  0.790125D+00  0.358402D+00 -0.110894D+01
      5   0.442501D+01 -0.462070D+00  0.180387D+00  0.272254D+00  0.390669D+01
      6  -0.556327D+00  0.208081D+00 -0.397926D+00  0.599742D+01 -0.221571D+00
                71            72            73            74            75 
      1  -0.113867D+01 -0.173913D+02  0.351555D+01 -0.628576D+00  0.209664D+01
      2   0.953881D+00 -0.125644D+02 -0.468445D+01  0.110701D+00  0.428701D+00
      3   0.184784D+00  0.299557D+02  0.116890D+01  0.517875D+00 -0.252534D+01
      4   0.884105D+00  0.620534D+00 -0.535394D+00  0.198442D+01  0.158310D+01
      5   0.362549D-01  0.157693D+01 -0.751603D+00  0.104343D+01  0.632746D+01
      6   0.367319D+01  0.273476D+01  0.513617D+00 -0.540418D+00 -0.260605D+00
                76            77            78            79            80 
      1  -0.273627D+01 -0.496388D+01  0.110812D+00  0.626888D+01 -0.243053D+01
      2   0.136623D+01  0.223815D+01  0.105283D+01 -0.108969D+01  0.535839D+00
      3   0.137004D+01  0.272573D+01 -0.116365D+01 -0.517919D+01  0.189469D+01
      4   0.524134D+00  0.338291D+00  0.130391D+01  0.195573D+01  0.812878D+00
      5   0.695466D+00  0.133576D+01 -0.593671D+00  0.188629D+01  0.117169D+01
      6  -0.562507D+00  0.978245D+00  0.547900D+01 -0.103091D+01  0.518714D+01
                81            82            83            84            85 
      1  -0.233581D+02  0.212495D+01  0.202613D+01 -0.677213D+00  0.982704D+01
      2  -0.857801D+01  0.157774D+01 -0.229832D+01  0.102196D+01 -0.875395D+01
      3   0.319361D+02 -0.370270D+01  0.272192D+00 -0.344748D+00 -0.107309D+01
      4  -0.521431D-01 -0.968064D+00  0.632540D+01  0.259185D+00  0.232392D+01
      5   0.107775D+02 -0.123279D+00  0.469324D+00  0.186224D+01 -0.431638D+00
      6   0.929848D+01 -0.539962D+00 -0.184868D+00 -0.517433D+00  0.806601D-01
                86            87            88            89            90 
      1  -0.207984D+02 -0.364801D+00 -0.407612D+01  0.300957D+01 -0.452369D+01
      2   0.290228D+02 -0.113893D+01  0.280657D+01 -0.381319D+01  0.238984D+01
      3  -0.822445D+01  0.150373D+01  0.126955D+01  0.803615D+00  0.213384D+01
      4   0.719333D+01 -0.133748D+00  0.690146D+00 -0.181614D+01  0.513177D+00
      5   0.554402D+00  0.104676D+01  0.113499D+01  0.808749D+00  0.197697D+00
      6   0.670658D+00  0.396864D+01 -0.151002D+01  0.521291D+01 -0.953085D-01
                91            92            93            94            95 
      1  -0.129213D+02  0.534870D+01 -0.159688D+00  0.186720D+02 -0.678710D+01
      2   0.106489D+02 -0.211986D+01  0.345855D+00 -0.970373D+01  0.109088D+02
      3   0.227240D+01 -0.322884D+01 -0.186167D+00 -0.896824D+01 -0.412165D+01
      4   0.367763D+01 -0.672765D+00  0.283166D+00  0.845356D+01  0.218085D+02
      5   0.285930D+00 -0.233011D+00 -0.144177D+01 -0.316793D+00  0.599952D+00
      6   0.725773D-01 -0.440089D-01  0.143740D+01  0.507283D+00  0.374013D+00
                96            97            98            99           100 
      1  -0.111086D+00  0.797849D+00 -0.349082D+00 -0.567017D+00 -0.151219D+01
      2   0.924895D-01 -0.525141D+00  0.357717D+00  0.109400D-01  0.130506D+01
      3   0.185964D-01 -0.272708D+00 -0.863544D-02  0.556077D+00  0.207134D+00
      4  -0.273541D-02  0.309895D+00  0.772302D+00  0.324838D+01 -0.117882D+00
      5   0.472507D+01  0.358680D+01  0.296694D+01  0.376381D+00  0.491311D+00
      6   0.187864D+01  0.207077D+01  0.289310D+01  0.496099D+00 -0.148152D+01
               101           102           103           104           105 
      1   0.221361D+01 -0.213863D+01  0.211362D+00 -0.478201D+01  0.311723D+01
      2  -0.226168D+01  0.128489D+01 -0.386900D+00  0.499834D+01 -0.341313D+01
      3   0.480763D-01  0.853744D+00  0.175538D+00 -0.216331D+00  0.295904D+00
      4   0.279424D+01 -0.234814D+01  0.296157D+01 -0.187606D+01  0.109658D+01
      5  -0.146622D+01  0.222034D+01 -0.155912D+00  0.366785D+00 -0.932978D+00
      6   0.279435D+01 -0.344952D+01  0.175857D+01 -0.426386D+01  0.690696D+01
               106           107           108           109           110 
      1  -0.556113D+00  0.824795D+01 -0.134514D+02 -0.252756D+01  0.994741D+01
      2  -0.399984D+00 -0.568170D+01 -0.529969D+00  0.705425D+01 -0.151373D+02
      3   0.956097D+00 -0.256625D+01  0.139814D+02 -0.452669D+01  0.518984D+01
      4  -0.312174D+01  0.150050D+01 -0.230661D+01 -0.854191D+01  0.106843D+02
      5   0.212265D+01 -0.208257D+00 -0.137696D+00 -0.157154D+01  0.188359D+01
      6  -0.355467D+01  0.108479D+02 -0.234397D+02  0.547924D+01 -0.472279D+01
               111           112           113           114           115 
      1   0.120090D+01  0.585580D+01 -0.967739D+01 -0.224112D+01  0.245001D+01
      2  -0.310999D+01 -0.967443D+01  0.161730D+02  0.414697D+01 -0.357836D+01
      3   0.190909D+01  0.381863D+01 -0.649558D+01 -0.190585D+01  0.112835D+01
      4   0.370868D+01  0.912039D+01 -0.864241D+01 -0.251414D+01  0.469465D+01
      5   0.147470D+01  0.134598D+00 -0.127160D+01 -0.105434D+01  0.168066D+01
      6  -0.561659D+01 -0.394652D+01  0.533676D+01  0.471557D+01 -0.524050D+01
               116           117           118           119           120 
      1  -0.522653D+01 -0.506103D+01  0.589998D+01  0.343034D+01 -0.613248D+01
      2   0.601302D+01  0.371534D+01 -0.516943D+01 -0.135425D+01  0.409954D+01
      3  -0.786492D+00  0.134569D+01 -0.730546D+00 -0.207610D+01  0.203295D+01
      4  -0.358921D+01 -0.443657D+01  0.296297D+01  0.340119D+01 -0.847229D+00
      5  -0.238441D+01 -0.190806D+01 -0.535274D+01 -0.935686D+00  0.125609D+02
      6   0.781537D+01  0.521005D+01 -0.226152D+01 -0.290294D+00  0.130806D+00
               121           122           123           124           125 
      1   0.298909D+01 -0.217855D+01  0.503076D+01 -0.686977D+01  0.195870D+01
      2  -0.258575D+01  0.106375D+01 -0.469155D+00  0.793139D+01  0.283759D+01
      3  -0.403333D+00  0.111480D+01 -0.456161D+01 -0.106162D+01 -0.479629D+01
      4   0.473515D+01  0.251017D+01 -0.543280D+01 -0.471736D+01 -0.100249D+02
      5  -0.967143D+00 -0.475765D+01  0.153415D+02  0.159802D+02  0.144212D+02
      6  -0.658355D+00 -0.449077D+01  0.858569D+01  0.377896D+01  0.571960D+01
               126 
      1  -0.501407D+01
      2  -0.141705D+02
      3   0.191846D+02
      4   0.153337D+02
      5  -0.469806D+02
      6  -0.120878D+02
 Leave Link  716 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.922947D+02  0.839967D+00 -0.218761D+01
      2   0.839967D+00  0.778030D+02  0.495957D+00
      3  -0.218761D+01  0.495957D+00  0.615320D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.102046D+01  0.429986D+01 -0.222252D+01
      2   0.486473D+01 -0.223268D+01 -0.358320D+02
      3   0.506308D+01  0.135028D+02  0.348107D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.857973D+02 -0.545275D+01  0.232225D+01
      2   0.520865D+02  0.469468D+01 -0.648036D+01
      3   0.337108D+02  0.758073D+00  0.415811D+01
      4  -0.312973D+01 -0.147942D+02 -0.121316D+01
      5   0.683502D+01 -0.338250D+01 -0.652725D+02
      6   0.100137D+01  0.159553D+01  0.316249D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.793929D+01 -0.249256D+01 -0.146213D+01 -0.499495D+01 -0.189091D+01
      2  -0.249256D+01  0.717441D+00  0.547828D+00 -0.189091D+01  0.331150D+01
      3  -0.146213D+01  0.547828D+00  0.135456D+00  0.237464D-01 -0.653395D+00
                 6             7             8             9            10 
      1   0.237464D-01 -0.347311D+01 -0.339525D-02 -0.772534D+00 -0.162525D+02
      2  -0.653395D+00 -0.339525D-02 -0.168743D+01  0.171955D+00  0.217968D+01
      3  -0.367567D+00 -0.772534D+00  0.171955D+00  0.618847D+01  0.312269D+00
                11            12            13            14            15 
      1   0.217968D+01  0.312269D+00  0.476310D+01 -0.303828D+01  0.767683D-01
      2  -0.284434D+01 -0.443915D+00 -0.303828D+01  0.729776D+00 -0.263396D+00
      3  -0.443915D+00 -0.105964D+01  0.767683D-01 -0.263396D+00  0.296291D+01
                16            17            18            19            20 
      1  -0.697790D+00 -0.142609D+00 -0.227870D+01 -0.341252D+01  0.216035D+01
      2  -0.142609D+00 -0.115481D+01  0.270033D+01  0.216035D+01  0.849155D+00
      3  -0.227870D+01  0.270033D+01 -0.712567D+01 -0.191421D-01  0.542418D+00
                21            22            23            24            25 
      1  -0.191421D-01  0.555532D+01 -0.284584D-01 -0.204279D+00  0.206807D+01
      2   0.542418D+00 -0.284584D-01 -0.177081D+01  0.577817D+00  0.121919D+01
      3   0.685017D+00 -0.204279D+00  0.577817D+00  0.772798D+00  0.835150D+00
                26            27            28            29            30 
      1   0.121919D+01  0.835150D+00  0.268446D+01 -0.142333D+01 -0.119362D+01
      2   0.881937D+00  0.289813D+00 -0.142333D+01  0.286485D+01 -0.104149D+00
      3   0.289813D+00 -0.621412D+01 -0.119362D+01 -0.104149D+00  0.143649D+01
                31            32            33            34            35 
      1  -0.193374D+01  0.231797D+01  0.386846D+00 -0.168552D+01  0.115543D+00
      2   0.231797D+01  0.346285D+01 -0.469864D+00  0.115543D+00 -0.217465D+00
      3   0.386846D+00 -0.469864D+00 -0.971188D+00  0.132788D+01 -0.125613D+01
                36            37            38            39            40 
      1   0.132788D+01  0.428952D+01 -0.238379D+01  0.333342D+00 -0.184768D+01
      2  -0.125613D+01 -0.238379D+01 -0.122636D+01 -0.178958D-01 -0.307287D+01
      3   0.445127D+01  0.333342D+00 -0.178958D-01  0.357314D+00 -0.191442D+00
                41            42            43            44            45 
      1  -0.307287D+01 -0.191442D+00  0.517142D+00 -0.421494D+00  0.177972D+00
      2   0.658845D+01  0.155689D+00 -0.421494D+00 -0.528339D+00  0.276374D+00
      3   0.155689D+00  0.594601D+00  0.177972D+00  0.276374D+00  0.360180D+00
                46            47            48            49            50 
      1   0.171461D+01 -0.318274D+01 -0.975476D-01 -0.469601D+01  0.332062D+01
      2  -0.318274D+01  0.250208D+01 -0.821360D-01  0.332062D+01 -0.132030D+02
      3  -0.975476D-01 -0.821360D-01  0.267648D+00  0.825980D-01 -0.151342D+00
                51            52            53            54            55 
      1   0.825980D-01 -0.950121D-01  0.110918D+00  0.113109D+01  0.887758D+01
      2  -0.151342D+00  0.110918D+00 -0.184049D+00 -0.315762D+01  0.207540D+01
      3  -0.245257D+01  0.113109D+01 -0.315762D+01 -0.312559D+00 -0.237123D+00
                56            57            58            59            60 
      1   0.207540D+01 -0.237123D+00 -0.169564D+01  0.405927D+01 -0.140987D+00
      2   0.236867D+01 -0.230554D+00  0.405927D+01 -0.158779D+01 -0.161612D+00
      3  -0.230554D+00  0.933730D+00 -0.140987D+00 -0.161612D+00  0.432881D+00
                61            62            63            64            65 
      1  -0.162339D+01  0.743373D-01  0.199642D+01 -0.256029D+00 -0.520875D+00
      2   0.743373D-01 -0.395463D-01  0.116277D+01 -0.520875D+00 -0.305198D+00
      3   0.199642D+01  0.116277D+01 -0.438136D+00  0.103142D+01 -0.432418D-01
                66            67            68            69            70 
      1   0.103142D+01 -0.140277D+01 -0.163521D+00  0.118925D+00  0.169629D+01
      2  -0.432418D-01 -0.163521D+00  0.485583D+00  0.948599D+00 -0.209675D+00
      3  -0.852970D+00  0.118925D+00  0.948599D+00 -0.286400D+00 -0.320144D+00
                71            72            73            74            75 
      1  -0.209675D+00 -0.320144D+00 -0.512714D+00  0.294587D+00 -0.742302D+00
      2   0.135664D+01 -0.102650D-02  0.294587D+00  0.723055D-01 -0.525648D-01
      3  -0.102650D-02  0.736969D+01 -0.742302D+00 -0.525648D-01  0.461698D+00
                76            77            78            79            80 
      1   0.121267D+01  0.269949D+00 -0.170245D+00 -0.194471D+01 -0.134326D+00
      2   0.269949D+00 -0.451091D+00 -0.986837D+00 -0.134326D+00 -0.104894D+01
      3  -0.170245D+00 -0.986837D+00  0.461237D+00  0.104281D+01 -0.822382D+00
                81            82            83            84            85 
      1   0.104281D+01  0.592199D+00 -0.705580D+00  0.396329D+00 -0.270962D+01
      2  -0.822382D+00 -0.705580D+00 -0.150594D+00 -0.555203D-01  0.111450D+01
      3  -0.809966D+01  0.396329D+00 -0.555203D-01  0.247839D-01  0.100506D+00
                86            87            88            89            90 
      1   0.111450D+01  0.100506D+00  0.169896D+01 -0.349389D+00  0.200994D+00
      2  -0.742816D+01  0.148535D+00 -0.349389D+00  0.112333D+01 -0.947273D+00
      3   0.148535D+00 -0.897668D+00  0.200994D+00 -0.947273D+00 -0.622310D-01
                91            92            93            94            95 
      1  -0.165778D+01  0.195631D+01  0.785204D-01  0.546298D+01  0.896593D-01
      2   0.195631D+01 -0.627934D+00  0.118418D+00  0.896593D-01  0.517948D+01
      3   0.785204D-01  0.118418D+00  0.354190D+00  0.257287D-01 -0.291770D-01
                96            97            98            99           100 
      1   0.257287D-01  0.401933D+00 -0.639931D-01  0.743919D+00  0.218759D+00
      2  -0.291770D-01 -0.639931D-01  0.184766D+00  0.632334D+00  0.614628D+00
      3   0.896438D+00  0.743919D+00  0.632334D+00  0.766243D-01 -0.431584D+00
               101           102           103           104           105 
      1   0.614628D+00 -0.431584D+00  0.563318D+00 -0.154277D+00  0.334145D+00
      2  -0.358725D+00  0.621997D+00 -0.154277D+00  0.144580D+01 -0.892786D+00
      3   0.621997D+00 -0.549794D+00  0.334145D+00 -0.892786D+00  0.935164D+00
               106           107           108           109           110 
      1  -0.142317D+01  0.117698D+00 -0.848308D+00 -0.321966D+01  0.193714D+01
      2   0.117698D+00 -0.246115D+01  0.224142D+01  0.193714D+01 -0.364169D+01
      3  -0.848308D+00  0.224142D+01 -0.622572D+01  0.956842D+00 -0.700900D+00
               111           112           113           114           115 
      1   0.956842D+00  0.271955D+01 -0.219327D+01 -0.601789D+00  0.233515D+01
      2  -0.700900D+00 -0.219327D+01  0.375121D+01  0.762510D+00 -0.865275D+00
      3  -0.103299D+01 -0.601789D+00  0.762510D+00  0.100215D+01 -0.881487D+00
               116           117           118           119           120 
      1  -0.865275D+00 -0.881487D+00 -0.100519D+01 -0.509225D+00  0.107472D+01
      2   0.184023D+01  0.137003D+01 -0.509225D+00 -0.219660D+00 -0.997857D-01
      3   0.137003D+01  0.114704D+01  0.107472D+01 -0.997857D-01 -0.116093D+01
               121           122           123           124           125 
      1  -0.996535D+00 -0.630377D+00  0.159479D+00  0.222516D+01  0.552468D+00
      2  -0.630377D+00 -0.513829D+00  0.101526D+01  0.552468D+00  0.193482D+01
      3   0.159479D+00  0.101526D+01 -0.308279D+01 -0.235506D+01 -0.266060D+01
               126 
      1  -0.235506D+01
      2  -0.266060D+01
      3   0.888482D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.211092D+01 -0.404779D+00  0.743162D+00  0.439116D+00 -0.590175D+01
      2   0.533845D+01 -0.163053D+01  0.148396D-01  0.447118D+00  0.839419D+00
      3  -0.243863D+01  0.665379D+01  0.251155D+01  0.130109D+02  0.534730D+01
                 6             7             8             9            10 
      1  -0.250777D+01 -0.213240D+01  0.263270D+01  0.508625D+01  0.962193D+00
      2   0.307557D+00 -0.103932D+02  0.114218D+01 -0.167564D+01 -0.569778D+01
      3  -0.130471D+01  0.346102D+01 -0.302777D+01  0.220450D+00  0.136274D+02
                11            12            13            14            15 
      1   0.841116D+00 -0.170065D+01  0.293046D+01 -0.627935D-01 -0.900389D+01
      2   0.544214D+00  0.808901D+01 -0.209214D+01  0.760180D-02 -0.773200D+01
      3  -0.133354D+02 -0.168557D+01  0.909815D+01  0.333555D+01 -0.210856D+01
                16            17            18            19            20 
      1  -0.165166D+01  0.642379D+01 -0.389209D+00  0.156688D+01  0.814110D+00
      2  -0.964887D+01 -0.881683D+01  0.223170D+02  0.496051D+01  0.157905D+01
      3   0.556658D+00 -0.490150D+01  0.931459D+01 -0.787482D+01 -0.688969D+01
                21            22            23            24            25 
      1   0.704016D+00  0.784087D+00  0.339580D+00 -0.631609D+00  0.158117D+01
      2   0.354400D+01 -0.604064D+00 -0.268214D+01 -0.328615D+01 -0.282408D+01
      3   0.477139D-01 -0.226225D+01  0.451662D+01  0.188181D+00 -0.123085D+01
                26            27            28            29            30 
      1   0.415473D+01 -0.265789D+00  0.356980D+01 -0.336024D+00 -0.452252D+01
      2  -0.694709D+00 -0.409807D+01 -0.183890D+01 -0.207022D+01  0.493377D+01
      3   0.186679D+01  0.118040D+00  0.950577D+01 -0.988199D+01 -0.194689D+01
                31            32            33            34            35 
      1  -0.256314D+01  0.280842D+01 -0.242626D+01 -0.406118D+01  0.690745D+01
      2  -0.253181D+00  0.135089D+01  0.118461D+01 -0.173372D+01  0.875325D+00
      3  -0.417702D+00 -0.138735D+01  0.754332D+00 -0.586372D+01 -0.403955D+00
                36            37            38            39            40 
      1  -0.951749D+01 -0.141790D+01  0.828842D+00 -0.153869D+00  0.180240D+01
      2   0.335581D+01 -0.431034D+01 -0.513531D+00 -0.644622D+01  0.191596D+01
      3   0.339447D+01  0.987321D+01  0.227879D+01  0.870648D-01 -0.547629D+00
                41            42            43            44            45 
      1  -0.360983D+00  0.977001D+01 -0.517098D+00  0.974043D+01  0.534813D+00
      2   0.195970D+01  0.223504D+01 -0.185765D+02  0.191045D+01  0.356358D+01
      3  -0.131631D+02 -0.113357D+01 -0.494204D+01 -0.209565D+01 -0.115884D+01
                46            47            48            49            50 
      1  -0.220392D+00 -0.149257D+00  0.285793D+01 -0.103269D+00 -0.105822D+01
      2  -0.107621D+00  0.216514D-01  0.537429D+01  0.563490D+00 -0.117415D+01
      3   0.130935D+01 -0.709928D+01  0.211248D-01  0.115231D+02  0.232747D+02
                51            52            53            54            55 
      1  -0.115995D+02  0.700800D+00  0.754659D+00 -0.682249D+00  0.782747D+00
      2  -0.561405D+01  0.303640D+01 -0.585933D+01 -0.118189D+01  0.312001D-01
      3   0.522499D+00  0.245966D+01  0.411712D+00  0.566325D+01  0.369723D+01
                56            57            58            59            60 
      1  -0.286867D+00 -0.278354D+01  0.946833D-01  0.742920D-01 -0.375789D+01
      2   0.380291D+00  0.941498D+01 -0.104639D+01 -0.510810D-01  0.155064D+01
      3  -0.182670D+02 -0.112468D-01 -0.152205D+02  0.106662D+02 -0.322939D+00
                61            62            63            64            65 
      1  -0.179463D+00  0.203866D+01  0.283890D+00 -0.554481D+00 -0.921027D+00
      2   0.638378D+01  0.129460D+01 -0.198297D+01  0.164343D+01  0.274379D+00
      3   0.121320D+01  0.218368D+01 -0.221212D+01  0.870420D-01 -0.396390D+00
                66            67            68            69            70 
      1  -0.212844D+00 -0.424874D+00  0.562761D+00 -0.444935D+00 -0.215679D+00
      2   0.217406D+00  0.136549D+00  0.714721D+00  0.150488D+00 -0.288313D+01
      3  -0.129471D-01  0.200767D+01  0.358208D-01 -0.824534D-01  0.438644D+00
                71            72            73            74            75 
      1   0.249647D+01 -0.114119D+01 -0.732331D+00 -0.721614D+00  0.276185D+00
      2   0.596837D-03  0.302434D+01  0.100863D+01  0.329173D+00  0.123919D+01
      3  -0.470498D+00 -0.655502D+00  0.144622D+00 -0.176070D+01  0.290239D+00
                76            77            78            79            80 
      1  -0.544491D+00 -0.169231D+00 -0.142089D+00  0.562997D+00  0.223003D+01
      2   0.704305D+00  0.122367D+01 -0.356759D+00 -0.490926D+01  0.523281D+00
      3   0.303681D+00 -0.329881D+00 -0.730806D+00  0.155789D+01 -0.306352D+00
                81            82            83            84            85 
      1  -0.580319D+01  0.915717D+00 -0.655409D+00  0.624052D+00 -0.169657D+01
      2   0.773467D+01 -0.146085D+00 -0.100730D+00  0.137291D+01 -0.122008D+01
      3  -0.108820D+01 -0.415324D+01 -0.124400D+01 -0.749575D+00  0.544088D+01
                86            87            88            89            90 
      1   0.474420D+01 -0.280089D+01  0.813043D+00 -0.115523D+01  0.180839D+00
      2   0.869025D+00  0.544757D+00 -0.634417D+00  0.326906D+00  0.116125D+00
      3  -0.742719D+01  0.156439D+00 -0.239468D+01  0.169443D+01 -0.713454D+00
                91            92            93            94            95 
      1  -0.522423D+00 -0.163172D-01 -0.812083D+00 -0.132720D+00 -0.246247D+00
      2  -0.105765D+00  0.478273D+00 -0.118840D+01  0.197896D+00 -0.324191D+00
      3  -0.939462D+01  0.930447D+01 -0.256047D+00  0.139088D+02 -0.191300D+02
                96            97            98            99           100 
      1  -0.114998D+01 -0.115346D+01  0.100883D+01 -0.386112D+00  0.583579D+00
      2   0.261119D+01 -0.162046D+01  0.200458D+01  0.121713D+00 -0.118286D+01
      3   0.727687D+00  0.358248D+00 -0.107163D+01 -0.141580D+00 -0.489389D+00
               101           102           103           104           105 
      1  -0.603605D+00  0.180022D+01 -0.501559D+00  0.186184D+01 -0.250906D+01
      2  -0.268301D+00 -0.252337D+00  0.250583D-01 -0.626476D+00 -0.375027D-01
      3   0.106911D+01 -0.463852D+00  0.204114D+01 -0.334944D+00  0.109607D+01
               106           107           108           109           110 
      1   0.264919D+01 -0.257891D+01  0.133788D+02 -0.285328D+01  0.124495D+01
      2  -0.310131D+01  0.437076D+00 -0.285697D+01  0.244557D+01  0.632771D+00
      3  -0.316730D+01  0.130461D+01 -0.330947D+01 -0.126659D+02  0.195984D+01
               111           112           113           114           115 
      1   0.327167D+01  0.163395D+01 -0.152081D+01 -0.220417D+01  0.293061D+01
      2   0.133921D+00 -0.131881D+00  0.643349D+00 -0.498812D+00 -0.246585D+01
      3   0.235367D+01  0.792903D+01 -0.428998D+01 -0.170164D+01  0.728320D+01
               116           117           118           119           120 
      1  -0.981062D+00 -0.177799D+01  0.308082D-01  0.365878D+00 -0.917277D-01
      2  -0.911540D+00 -0.563370D+00 -0.313219D+01  0.591556D+00  0.431841D+01
      3  -0.164887D+01 -0.169809D+01 -0.164803D+01 -0.129364D+01 -0.433650D+00
               121           122           123           124           125 
      1  -0.624322D+00 -0.131911D+01 -0.135772D+01  0.109314D+01  0.522948D+01
      2   0.135736D+01 -0.275034D+01  0.894101D+01  0.322179D+01  0.734772D+01
      3  -0.666341D+00 -0.693931D+00  0.284530D+01  0.270060D+00  0.646500D+01
               126 
      1   0.747069D+00
      2  -0.267802D+02
      3  -0.773355D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449598D+02  0.779129D+01  0.475981D+01  0.191128D+02  0.159791D+02
      2   0.223295D+02 -0.380522D+01 -0.319689D+01 -0.921589D+01 -0.162625D+02
      3   0.226303D+02 -0.398607D+01 -0.156292D+01 -0.989693D+01  0.283388D+00
      4   0.447525D+01 -0.117705D+02 -0.295153D+01  0.107129D+02 -0.289338D+01
      5   0.426247D+01 -0.278656D+01 -0.605439D+01  0.764444D+00 -0.565457D+00
      6   0.486146D+01  0.230093D+01 -0.329263D+00 -0.291856D+00  0.346304D+01
                 6             7             8             9            10 
      1  -0.172945D+01  0.143326D+02 -0.239941D+01  0.125604D+02  0.996375D+02
      2   0.158522D+01 -0.812167D+01  0.299602D+01  0.236722D+01 -0.499946D+02
      3   0.144226D+00 -0.621091D+01 -0.596609D+00 -0.149276D+02 -0.496430D+02
      4   0.162520D+00  0.114670D+01  0.474080D+01  0.788916D-01 -0.530256D+01
      5   0.100544D+01  0.321743D+01 -0.682232D+00 -0.555357D+01 -0.137434D+01
      6   0.281433D+01  0.616229D+00  0.474617D+00 -0.408249D+01 -0.282306D-01
                11            12            13            14            15 
      1  -0.119025D+02 -0.219585D+01 -0.236165D+02  0.177002D+01 -0.444600D+01
      2   0.792331D+01 -0.236070D+00  0.179744D+02  0.169122D+02  0.729589D+00
      3   0.397920D+01  0.243191D+01  0.564210D+01 -0.186823D+02  0.371641D+01
      4   0.305462D+02  0.327891D+01  0.319404D+02  0.331026D+01  0.302750D+01
      5   0.329420D+01  0.165455D+02  0.170703D-01  0.338374D+01 -0.141434D+02
      6   0.103474D+00  0.116712D+01  0.951827D+00  0.287768D+01  0.106519D+02
                16            17            18            19            20 
      1  -0.241156D+01 -0.260243D+01  0.541405D+01  0.210640D+01  0.367901D+01
      2  -0.292735D+01 -0.296828D+01 -0.804533D+01  0.310513D+01 -0.304444D+01
      3   0.533890D+01  0.557071D+01  0.263128D+01 -0.521153D+01 -0.634578D+00
      4   0.243645D+01  0.642122D+01 -0.134835D+02  0.711391D+01  0.774168D+01
      5   0.256260D+02 -0.127109D+02  0.394446D+02  0.212543D+01  0.168924D-01
      6   0.724549D+00  0.149142D+02  0.102417D+02 -0.165958D+01 -0.153613D+01
                21            22            23            24            25 
      1  -0.799047D+00 -0.116216D+02 -0.373687D+00 -0.160164D+01 -0.109654D+02
      2  -0.114154D+01  0.532022D+01 -0.342159D+01  0.334490D+00  0.399556D+01
      3   0.194059D+01  0.630142D+01  0.379528D+01  0.126715D+01  0.696985D+01
      4   0.473761D+00 -0.751061D+01 -0.108701D+02 -0.874346D+00  0.254090D+01
      5   0.188881D+01  0.115706D+01 -0.154088D+00 -0.377895D+01 -0.369130D+00
      6   0.760034D+00 -0.270182D+01  0.825240D+00 -0.230303D+01 -0.620471D-01
                26            27            28            29            30 
      1   0.165768D+00  0.598671D+01  0.137287D+02 -0.106665D+02  0.121679D+01
      2   0.250557D+01  0.878795D+01 -0.125678D+02  0.146042D+02  0.152013D+01
      3  -0.267133D+01 -0.147747D+02 -0.116090D+01 -0.393773D+01 -0.273692D+01
      4  -0.939819D+00 -0.685260D+00  0.496347D+01 -0.494200D+01 -0.270917D+01
      5   0.467762D-01 -0.119445D+01  0.835550D+00 -0.919042D+00  0.456033D+01
      6   0.157669D+01 -0.202458D+01 -0.560931D+01  0.184078D+01  0.792928D+01
                31            32            33            34            35 
      1  -0.236660D+01 -0.132252D+02  0.629413D+00 -0.129944D+01 -0.177746D+01
      2   0.794772D+01  0.219197D+02 -0.301726D+01  0.309426D+01 -0.238264D+01
      3  -0.558112D+01 -0.869453D+01  0.238784D+01 -0.179482D+01  0.416010D+01
      4   0.182449D+01  0.136649D+02  0.113640D+01 -0.397589D+01  0.112186D+01
      5  -0.871723D+00  0.582227D+00  0.242919D+01  0.400261D+01  0.240510D+01
      6   0.315576D+01 -0.405371D+01  0.158549D+01  0.727774D+01 -0.324806D+01
                36            37            38            39            40 
      1   0.608469D+01 -0.119052D+02 -0.143924D+02 -0.590143D+00  0.220560D+01
      2  -0.245221D+01  0.406036D+01  0.126024D+02 -0.125643D+01  0.448502D+01
      3  -0.363248D+01  0.784480D+01  0.178998D+01  0.184658D+01 -0.669061D+01
      4   0.618090D+01 -0.105720D+02 -0.165517D+02 -0.788291D-01 -0.251891D+02
      5   0.171923D+01 -0.941629D+00  0.243372D+00 -0.841553D+01  0.186709D+01
      6   0.151469D+02  0.835146D+00 -0.839891D-01 -0.161275D+01 -0.113750D+01
                41            42            43            44            45 
      1   0.624011D+01 -0.125056D-01  0.328855D+01  0.390939D+01 -0.451209D+01
      2  -0.183970D+02  0.160216D+00 -0.300184D+01 -0.268133D+01 -0.646077D+01
      3   0.121568D+02 -0.147711D+00 -0.286713D+00 -0.122806D+01  0.109729D+02
      4   0.306121D+02  0.908785D+00 -0.651635D+00  0.361928D+01  0.277992D+01
      5  -0.153274D+00  0.256162D+01  0.320517D+01  0.212776D+01  0.378591D+01
      6   0.172791D+01 -0.135763D+02  0.166299D+00  0.341750D+01 -0.970472D+00
                46            47            48            49            50 
      1   0.123781D+02 -0.575552D+01 -0.235212D+00 -0.128137D+02 -0.233264D+02
      2  -0.210675D+01 -0.280042D+01  0.461240D+00 -0.207855D+01  0.442398D+02
      3  -0.102714D+02  0.855594D+01 -0.226028D+00  0.148922D+02 -0.209134D+02
      4  -0.189412D+02  0.249992D+02  0.570404D-01  0.286593D+02 -0.575770D+02
      5   0.476043D+00 -0.356044D+00  0.839075D+01 -0.179035D+01  0.832507D+00
      6  -0.410247D+00  0.388342D+00 -0.381453D+01  0.126091D+01 -0.147417D+01
                51            52            53            54            55 
      1   0.548523D+00 -0.786322D+00 -0.314749D+00 -0.408256D+01  0.574988D+02
      2  -0.145972D+00  0.106163D+01  0.814641D+00  0.303616D+01 -0.337453D+02
      3  -0.402550D+00 -0.275312D+00 -0.499892D+00  0.104641D+01 -0.237535D+02
      4  -0.107867D+00  0.453366D+00 -0.133690D+01 -0.133945D+02  0.231111D+02
      5  -0.109200D+02  0.984019D+01 -0.135822D+02 -0.113973D+01  0.117536D+00
      6   0.175391D+02 -0.422548D+01  0.140895D+02  0.575070D+00 -0.418176D+00
                56            57            58            59            60 
      1   0.105807D+02  0.850368D-01 -0.623937D+01  0.144406D+02  0.473113D+00
      2  -0.329528D+01  0.219782D+00  0.728445D+01 -0.646258D+01 -0.231931D+00
      3  -0.728546D+01 -0.304819D+00 -0.104507D+01 -0.797804D+01 -0.241182D+00
      4   0.231443D+02 -0.505716D+00  0.214725D+02  0.247127D+01 -0.111607D+01
      5   0.160102D+00  0.171876D+02  0.359897D+00 -0.933692D+00  0.404150D+01
      6  -0.447459D+00  0.473238D+01 -0.812136D+00 -0.107715D+01  0.728856D+01
                61            62            63            64            65 
      1  -0.129185D+01 -0.138315D+01  0.689409D+01 -0.436183D-02 -0.551787D+00
      2   0.125837D+01  0.182218D+00 -0.852756D+01 -0.334240D+01  0.316109D+00
      3   0.334821D-01  0.120093D+01  0.163347D+01  0.334676D+01  0.235678D+00
      4  -0.652264D+00 -0.216598D+01  0.560316D+01 -0.485343D+00  0.119171D+00
      5   0.164743D+02  0.642354D+01 -0.315172D+01 -0.666742D+00  0.816031D-01
      6   0.205063D+01  0.522940D+01 -0.506794D+00  0.646505D+00  0.422079D+00
                66            67            68            69            70 
      1   0.652272D+00 -0.395910D-01 -0.418599D+01  0.266098D+00  0.257711D+01
      2   0.101723D+01 -0.858857D+00  0.804499D+00  0.975842D+00  0.954659D+00
      3  -0.166951D+01  0.898448D+00  0.338149D+01 -0.124194D+01 -0.353177D+01
      4   0.292727D+00  0.226615D+01  0.790125D+00  0.358402D+00 -0.110894D+01
      5   0.442501D+01 -0.462070D+00  0.180387D+00  0.272254D+00  0.390669D+01
      6  -0.556327D+00  0.208081D+00 -0.397926D+00  0.599742D+01 -0.221571D+00
                71            72            73            74            75 
      1  -0.113867D+01 -0.173913D+02  0.351555D+01 -0.628576D+00  0.209664D+01
      2   0.953881D+00 -0.125644D+02 -0.468445D+01  0.110701D+00  0.428701D+00
      3   0.184784D+00  0.299557D+02  0.116890D+01  0.517875D+00 -0.252534D+01
      4   0.884105D+00  0.620534D+00 -0.535394D+00  0.198442D+01  0.158310D+01
      5   0.362549D-01  0.157693D+01 -0.751603D+00  0.104343D+01  0.632746D+01
      6   0.367319D+01  0.273476D+01  0.513617D+00 -0.540418D+00 -0.260605D+00
                76            77            78            79            80 
      1  -0.273627D+01 -0.496388D+01  0.110812D+00  0.626888D+01 -0.243053D+01
      2   0.136623D+01  0.223815D+01  0.105283D+01 -0.108969D+01  0.535839D+00
      3   0.137004D+01  0.272573D+01 -0.116365D+01 -0.517919D+01  0.189469D+01
      4   0.524134D+00  0.338291D+00  0.130391D+01  0.195573D+01  0.812878D+00
      5   0.695466D+00  0.133576D+01 -0.593671D+00  0.188629D+01  0.117169D+01
      6  -0.562507D+00  0.978245D+00  0.547900D+01 -0.103091D+01  0.518714D+01
                81            82            83            84            85 
      1  -0.233581D+02  0.212495D+01  0.202613D+01 -0.677213D+00  0.982704D+01
      2  -0.857801D+01  0.157774D+01 -0.229832D+01  0.102196D+01 -0.875395D+01
      3   0.319361D+02 -0.370270D+01  0.272192D+00 -0.344748D+00 -0.107309D+01
      4  -0.521431D-01 -0.968064D+00  0.632540D+01  0.259185D+00  0.232392D+01
      5   0.107775D+02 -0.123279D+00  0.469324D+00  0.186224D+01 -0.431638D+00
      6   0.929848D+01 -0.539962D+00 -0.184868D+00 -0.517433D+00  0.806601D-01
                86            87            88            89            90 
      1  -0.207984D+02 -0.364801D+00 -0.407612D+01  0.300957D+01 -0.452369D+01
      2   0.290228D+02 -0.113893D+01  0.280657D+01 -0.381319D+01  0.238984D+01
      3  -0.822445D+01  0.150373D+01  0.126955D+01  0.803615D+00  0.213384D+01
      4   0.719333D+01 -0.133748D+00  0.690146D+00 -0.181614D+01  0.513177D+00
      5   0.554402D+00  0.104676D+01  0.113499D+01  0.808749D+00  0.197697D+00
      6   0.670658D+00  0.396864D+01 -0.151002D+01  0.521291D+01 -0.953085D-01
                91            92            93            94            95 
      1  -0.129213D+02  0.534870D+01 -0.159688D+00  0.186720D+02 -0.678710D+01
      2   0.106489D+02 -0.211986D+01  0.345855D+00 -0.970373D+01  0.109088D+02
      3   0.227240D+01 -0.322884D+01 -0.186167D+00 -0.896824D+01 -0.412165D+01
      4   0.367763D+01 -0.672765D+00  0.283166D+00  0.845356D+01  0.218085D+02
      5   0.285930D+00 -0.233011D+00 -0.144177D+01 -0.316793D+00  0.599952D+00
      6   0.725773D-01 -0.440089D-01  0.143740D+01  0.507283D+00  0.374013D+00
                96            97            98            99           100 
      1  -0.111086D+00  0.797849D+00 -0.349082D+00 -0.567017D+00 -0.151219D+01
      2   0.924895D-01 -0.525141D+00  0.357717D+00  0.109400D-01  0.130506D+01
      3   0.185964D-01 -0.272708D+00 -0.863544D-02  0.556077D+00  0.207134D+00
      4  -0.273541D-02  0.309895D+00  0.772302D+00  0.324838D+01 -0.117882D+00
      5   0.472507D+01  0.358680D+01  0.296694D+01  0.376381D+00  0.491311D+00
      6   0.187864D+01  0.207077D+01  0.289310D+01  0.496099D+00 -0.148152D+01
               101           102           103           104           105 
      1   0.221361D+01 -0.213863D+01  0.211362D+00 -0.478201D+01  0.311723D+01
      2  -0.226168D+01  0.128489D+01 -0.386900D+00  0.499834D+01 -0.341313D+01
      3   0.480763D-01  0.853744D+00  0.175538D+00 -0.216331D+00  0.295904D+00
      4   0.279424D+01 -0.234814D+01  0.296157D+01 -0.187606D+01  0.109658D+01
      5  -0.146622D+01  0.222034D+01 -0.155912D+00  0.366785D+00 -0.932978D+00
      6   0.279435D+01 -0.344952D+01  0.175857D+01 -0.426386D+01  0.690696D+01
               106           107           108           109           110 
      1  -0.556113D+00  0.824795D+01 -0.134514D+02 -0.252756D+01  0.994741D+01
      2  -0.399984D+00 -0.568170D+01 -0.529969D+00  0.705425D+01 -0.151373D+02
      3   0.956097D+00 -0.256625D+01  0.139814D+02 -0.452669D+01  0.518984D+01
      4  -0.312174D+01  0.150050D+01 -0.230661D+01 -0.854191D+01  0.106843D+02
      5   0.212265D+01 -0.208257D+00 -0.137696D+00 -0.157154D+01  0.188359D+01
      6  -0.355467D+01  0.108479D+02 -0.234397D+02  0.547924D+01 -0.472279D+01
               111           112           113           114           115 
      1   0.120090D+01  0.585580D+01 -0.967739D+01 -0.224112D+01  0.245001D+01
      2  -0.310999D+01 -0.967443D+01  0.161730D+02  0.414697D+01 -0.357836D+01
      3   0.190909D+01  0.381863D+01 -0.649558D+01 -0.190585D+01  0.112835D+01
      4   0.370868D+01  0.912039D+01 -0.864241D+01 -0.251414D+01  0.469465D+01
      5   0.147470D+01  0.134598D+00 -0.127160D+01 -0.105434D+01  0.168066D+01
      6  -0.561659D+01 -0.394652D+01  0.533676D+01  0.471557D+01 -0.524050D+01
               116           117           118           119           120 
      1  -0.522653D+01 -0.506103D+01  0.589998D+01  0.343034D+01 -0.613248D+01
      2   0.601302D+01  0.371534D+01 -0.516943D+01 -0.135425D+01  0.409954D+01
      3  -0.786492D+00  0.134569D+01 -0.730546D+00 -0.207610D+01  0.203295D+01
      4  -0.358921D+01 -0.443657D+01  0.296297D+01  0.340119D+01 -0.847229D+00
      5  -0.238441D+01 -0.190806D+01 -0.535274D+01 -0.935686D+00  0.125609D+02
      6   0.781537D+01  0.521005D+01 -0.226152D+01 -0.290294D+00  0.130806D+00
               121           122           123           124           125 
      1   0.298909D+01 -0.217855D+01  0.503076D+01 -0.686977D+01  0.195870D+01
      2  -0.258575D+01  0.106375D+01 -0.469155D+00  0.793139D+01  0.283759D+01
      3  -0.403333D+00  0.111480D+01 -0.456161D+01 -0.106162D+01 -0.479629D+01
      4   0.473515D+01  0.251017D+01 -0.543280D+01 -0.471736D+01 -0.100249D+02
      5  -0.967143D+00 -0.475765D+01  0.153415D+02  0.159802D+02  0.144212D+02
      6  -0.658355D+00 -0.449077D+01  0.858569D+01  0.377896D+01  0.571960D+01
               126 
      1  -0.501407D+01
      2  -0.141705D+02
      3   0.191846D+02
      4   0.153337D+02
      5  -0.469806D+02
      6  -0.120878D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x         -0.103347D+01     -0.262682D+01     -0.876214D+01
   y          0.111949D+01      0.284546D+01      0.949143D+01
   z          0.169205D+00      0.430077D+00      0.143458D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.830751D+02      0.123105D+02      0.136972D+02
   yx        -0.434969D+00     -0.644557D-01     -0.717166D-01
   yy         0.679882D+02      0.100748D+02      0.112097D+02
   zx        -0.254365D+01     -0.376930D+00     -0.419391D+00
   zy        -0.449004D+00     -0.665356D-01     -0.740308D-01
   zz         0.549928D+02      0.814910D+01      0.906709D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.772099D+02      0.114413D+02      0.127302D+02
   aniso      0.269771D+02      0.399759D+01      0.444792D+01
   xx         0.922947D+02      0.136767D+02      0.152173D+02
   yx         0.839967D+00      0.124470D+00      0.138492D+00
   yy         0.778030D+02      0.115292D+02      0.128280D+02
   zx        -0.218761D+01     -0.324170D+00     -0.360688D+00
   zy         0.495957D+00      0.734932D-01      0.817722D-01
   zz         0.615320D+02      0.911811D+01      0.101453D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.94000012         -0.81818126          0.13095906
    16         -2.91856911         -2.23876450          3.11824005
     6          0.82960830         -0.00081454          0.09270867
     7          1.54512374          1.90669198          1.96163149
     6          1.59214928          0.89978787         -2.57123089
     8          0.77326356         -0.02053867         -4.47577812
     8          3.30841147          2.75490551         -2.56162652
     1          2.00823038         -1.66367551          0.44095737
     1         -3.16168804          0.82732513         -0.10993913
     1         -2.32975345         -2.09711668         -1.42691867
     1          3.59376363          3.16168725         -0.77142242
     1          0.16655023          3.22802696          2.14655594
     1          1.78548520          1.11446523          3.68534920
     1         -1.72529440         -4.45698882          2.79677521

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.153296D+01      0.389638D+01      0.129969D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.153296D+01      0.389638D+01      0.129969D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.686854D+02      0.101781D+02      0.113247D+02
   aniso      0.247616D+02      0.366929D+01      0.408263D+01
   xx         0.648234D+02      0.960584D+01      0.106879D+02
   yx         0.104552D+02      0.154931D+01      0.172384D+01
   yy         0.658113D+02      0.975223D+01      0.108508D+02
   zx        -0.628525D+01     -0.931378D+00     -0.103630D+01
   zy        -0.461384D+01     -0.683701D+00     -0.760719D+00
   zz         0.754214D+02      0.111763D+02      0.124353D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.772099D+02      0.114413D+02      0.127302D+02
   aniso      0.269771D+02      0.399759D+01      0.444792D+01
   xx         0.744581D+02      0.110336D+02      0.122765D+02
   yx         0.125321D+02      0.185706D+01      0.206626D+01
   yy         0.734019D+02      0.108770D+02      0.121023D+02
   zx        -0.575027D+01     -0.852102D+00     -0.948092D+00
   zy        -0.446279D+01     -0.661318D+00     -0.735815D+00
   zz         0.837698D+02      0.124134D+02      0.138118D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U24-14\Freq\RB3LYP\Gen\C3H7N1O2S1\PIERPA\12-Aug-2021\0\\#
 P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoSy
 mm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq\\ROA calcul
 ations.\\0,1\C,-0.845083,-0.629592,-0.368271\S,-2.550001,-0.095448,0.0
 06088\C,0.226047,0.230257,0.301697\N,0.230514,1.644976,-0.071029\C,1.6
 26082,-0.372622,0.070101\O,1.833639,-1.553873,0.022374\O,2.594384,0.54
 3967,-0.03396\H,0.080049,0.18407,1.385128\H,-0.754916,-0.556797,-1.454
 089\H,-0.711209,-1.674807,-0.10407\H,2.140357,1.414613,0.015206\H,0.04
 3667,1.756367,-1.062669\H,-0.495184,2.149627,0.421558\H,-2.582802,-0.5
 4974,1.270248\\Version=ES64L-G16RevA.03\State=1-A\HF=-722.1262095\RMSD
 =9.268e-09\RMSF=1.666e-05\ZeroPoint=0.1080089\Thermal=0.1161161\Dipole
 =-1.0334721,1.1194896,0.1692051\DipoleDeriv=0.4121549,-0.046311,-0.041
 3319,0.0069958,-0.0849705,0.0063791,-0.1558451,0.0226153,0.0787796,-0.
 1796996,-0.0895213,0.0276162,-0.0953473,-0.1424428,-0.0670089,0.086616
 9,-0.0968748,-0.0275547,-0.1019237,0.0070175,0.1023752,0.2299262,0.442
 7178,-0.0678323,0.1564081,-0.1264804,0.1853988,-0.6110144,-0.096979,-0
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 THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE
 BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND
 BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS.
 POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS.
 ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER,
 AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING,
 THROW AWAY THE COOT AND EAT THE BRICK.
 Job cpu time:       0 days  0 hours 34 minutes 26.5 seconds.
 Elapsed time:       0 days  0 hours  4 minutes 19.6 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:29:50 2021.
